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| SMILES: | O=C1N(Cc2ccccc2)C(=O)C2C1C(NC2(C(=O)[O-])CO)c1cc(ccc1C)C |
| InChI: | InChI=1/C23H24N2O5/c1-13-8-9-14(2)16(10-13)19-17-18(23(12-26,24-19)22(29)30)21(28)25(20(17)27)11-15-6-4-3-5-7-15/h3-10,17-19,24,26H,11-12H2,1-2H3,(H,29,30)/p-1/t17-,18-,19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.0711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.446 g/mol | logS: -4.1594 | SlogP: 0.59204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.237482 | Sterimol/B1: 2.14986 | Sterimol/B2: 2.91691 | Sterimol/B3: 7.68892 | |||
| Sterimol/B4: 8.73809 | Sterimol/L: 14.5217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.063 | Positive charged surface: 368.316 | Negative charged surface: 270.747 | Volume: 381.875 | |||
| Hydrophobic surface: 497.385 | Hydrophilic surface: 141.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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