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| SMILES: | O(CC)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)[O-] |
| InChI: | InChI=1/C22H29NO4/c1-2-27-18-5-3-17(4-6-18)19(10-20(24)25)23-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19H,2,7-13H2,1H3,(H,23,26)(H,24,25)/p-1/t14-,15+,16-,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.1265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.469 g/mol | logS: -5.44468 | SlogP: 2.6945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928224 | Sterimol/B1: 2.4767 | Sterimol/B2: 4.03871 | Sterimol/B3: 4.08142 | |||
| Sterimol/B4: 8.78012 | Sterimol/L: 17.1762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.745 | Positive charged surface: 435.047 | Negative charged surface: 204.698 | Volume: 362.5 | |||
| Hydrophobic surface: 498.277 | Hydrophilic surface: 141.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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