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| SMILES: | o1cccc1CNC(=O)C1CCC12C(C(=O)[O-])(C)C2(C)C |
| InChI: | InChI=1/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/p-1/t11-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=36.8307 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.339 g/mol | logS: -3.45137 | SlogP: 1.3546 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170185 | Sterimol/B1: 2.84609 | Sterimol/B2: 3.85486 | Sterimol/B3: 5.2599 | |||
| Sterimol/B4: 5.68953 | Sterimol/L: 13.8921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.924 | Positive charged surface: 232.702 | Negative charged surface: 198.243 | Volume: 283.75 | |||
| Hydrophobic surface: 396.439 | Hydrophilic surface: 114.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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