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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC)CC(=O)[O-] |
| InChI: | InChI=1/C22H25NO4/c1-2-3-8-15(13-21(24)25)23-22(26)27-14-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,15,20H,2-3,8,13-14H2,1H3,(H,23,26)(H,24,25)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.5639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.437 g/mol | logS: -5.79027 | SlogP: 3.2239 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0334597 | Sterimol/B1: 2.54165 | Sterimol/B2: 2.88974 | Sterimol/B3: 3.97829 | |||
| Sterimol/B4: 9.53975 | Sterimol/L: 16.0209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.053 | Positive charged surface: 391.246 | Negative charged surface: 262.157 | Volume: 365.25 | |||
| Hydrophobic surface: 510.301 | Hydrophilic surface: 153.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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