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| SMILES: | O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1C(NC(=O)COCC(=O)[O-]) CC2 |
| InChI: | InChI=1/C24H25N3O6/c1-13-4-3-5-16(14(13)2)15-6-7-18-17(10-15)24(32)27-9-8-19(22(27)23(31)26-18)25-20(28)11-33-12-21(29)30/h3-7,10,19,22H,8-9,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/p-1/t19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=138.17 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.471 g/mol | logS: -6.07228 | SlogP: 0.38834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663226 | Sterimol/B1: 3.71478 | Sterimol/B2: 4.78963 | Sterimol/B3: 5.12794 | |||
| Sterimol/B4: 5.57618 | Sterimol/L: 22.929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.118 | Positive charged surface: 444.171 | Negative charged surface: 292.097 | Volume: 413.125 | |||
| Hydrophobic surface: 488.556 | Hydrophilic surface: 248.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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