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| SMILES: | O=C([O-])CCC=1C2=NC(=Cc3[nH]c(cc3C)C=C3N=C(C=C3C)C=c3[nH]c(= C2)c(CCC(=O)[O-])c3C)C=1C |
| InChI: | InChI=1/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38)/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14- |
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Potential Energy Epot(MMFF94)=51.6657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.578 g/mol | logS: -5.08834 | SlogP: 1.30081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0387576 | Sterimol/B1: 3.01191 | Sterimol/B2: 3.44893 | Sterimol/B3: 4.25911 | |||
| Sterimol/B4: 10.7011 | Sterimol/L: 16.4918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.487 | Positive charged surface: 416.942 | Negative charged surface: 361.546 | Volume: 485.75 | |||
| Hydrophobic surface: 562.11 | Hydrophilic surface: 216.377 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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