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| SMILES: | O=C1CCC2C3C(CCC12C)C1(C(CC(=CC1)CC(=O)[O-])CC3)C |
| InChI: | InChI=1/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/p-1/t14-,15-,16-,17-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.5322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.46 g/mol | logS: -5.50165 | SlogP: 3.2745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105847 | Sterimol/B1: 2.36436 | Sterimol/B2: 3.28918 | Sterimol/B3: 5.20829 | |||
| Sterimol/B4: 5.43358 | Sterimol/L: 15.4967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.767 | Positive charged surface: 362.709 | Negative charged surface: 184.059 | Volume: 337.125 | |||
| Hydrophobic surface: 386.937 | Hydrophilic surface: 159.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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