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| SMILES: | OC(=O)C1CC1c1c=2[nH]c(=CC3=NC(=Cc4[nH]c(C=C5N=C(C=2)C(C)=C5C 2CC2C(=O)[O-])c(C)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C)c1C |
| InChI: | InChI=1/C38H38N4O8/c1-15-19(5-7-33(43)44)29-14-30-20(6-8-34(45)46)16(2)26(40-30)12-31-36(22-10-24(22)38(49)50)18(4)28(42-31)13-32-35(21-9-23(21)37(47)48)17(3)27(41-32)11-25(15)39-29/h11-14,21-24,40-41H,5-10H2,1-4H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-3/b25-11-,26-12-,27-11-,28-13-,29-14-,30-14-,31-12-,32-13-/t21-,22-,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 675.718 g/mol | logS: -5.23031 | SlogP: 0.24511 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681986 | Sterimol/B1: 3.67656 | Sterimol/B2: 4.15678 | Sterimol/B3: 4.17314 | |||
| Sterimol/B4: 11.7912 | Sterimol/L: 17.9483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 940.123 | Positive charged surface: 514.442 | Negative charged surface: 425.68 | Volume: 624.5 | |||
| Hydrophobic surface: 549.92 | Hydrophilic surface: 390.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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