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| SMILES: | OC1CC2=CCC3C4CCC(C(C(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/p-1/t13-,15-,16+,17+,18-,19+,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.503 g/mol | logS: -6.11628 | SlogP: 3.3123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118098 | Sterimol/B1: 2.3394 | Sterimol/B2: 3.43975 | Sterimol/B3: 4.23222 | |||
| Sterimol/B4: 6.30565 | Sterimol/L: 16.3386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.072 | Positive charged surface: 374.417 | Negative charged surface: 178.655 | Volume: 358.875 | |||
| Hydrophobic surface: 387.498 | Hydrophilic surface: 165.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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