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| SMILES: | O=C(Nc1ccccc1)C12CCC(CC1)C(C(=O)[O-])C2C(=O)[O-] |
| InChI: | InChI=1/C17H19NO5/c19-14(20)12-10-6-8-17(9-7-10,13(12)15(21)22)16(23)18-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,18,23)(H,19,20)(H,21,22)/p-2/t10-,12-,13+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.0491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.325 g/mol | logS: -3.05154 | SlogP: -0.4525 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.098507 | Sterimol/B1: 3.64075 | Sterimol/B2: 3.81459 | Sterimol/B3: 4.27431 | |||
| Sterimol/B4: 4.53216 | Sterimol/L: 14.7603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.743 | Positive charged surface: 274.899 | Negative charged surface: 225.844 | Volume: 283.25 | |||
| Hydrophobic surface: 359.684 | Hydrophilic surface: 141.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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: 1 | ||||
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