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| SMILES: | O=C([O-])CCC1C=2N=C(C=c3[nH]c(cc3C)=CC3=NC(C=C3C)=Cc3[nH]c(C =2)c(CCC(=O)[O-])c3C)C1(C)C |
| InChI: | InChI=1/C31H34N4O4/c1-16-10-20-13-25-18(3)21(6-8-29(36)37)26(34-25)14-27-22(7-9-30(38)39)31(4,5)28(35-27)15-24-17(2)11-19(33-24)12-23(16)32-20/h10-15,22,33-34H,6-9H2,1-5H3,(H,36,37)(H,38,39)/p-2/b19-12-,20-13-,23-12-,24-15-,25-13-,26-14-,27-14-,28-15-/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.621 g/mol | logS: -4.91777 | SlogP: 1.62671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116928 | Sterimol/B1: 2.51008 | Sterimol/B2: 3.34609 | Sterimol/B3: 6.52342 | |||
| Sterimol/B4: 12.0664 | Sterimol/L: 16.7519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.76 | Positive charged surface: 446.089 | Negative charged surface: 349.671 | Volume: 507.875 | |||
| Hydrophobic surface: 566.656 | Hydrophilic surface: 229.104 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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