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| SMILES: | Oc1ccccc1NC(=O)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C15H15NO4/c17-11-4-2-1-3-10(11)16-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13,17H,7H2,(H,16,18)(H,19,20)/p-1/t8-,9+,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.2075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.28 g/mol | logS: -1.82595 | SlogP: 0.5189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743533 | Sterimol/B1: 2.76579 | Sterimol/B2: 3.28719 | Sterimol/B3: 3.90295 | |||
| Sterimol/B4: 6.39535 | Sterimol/L: 13.8498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.607 | Positive charged surface: 265.262 | Negative charged surface: 190.345 | Volume: 246.375 | |||
| Hydrophobic surface: 318.004 | Hydrophilic surface: 137.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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