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| SMILES: | O=C1CCC2(C3C(C4CCC(C(=O)[O-])C4(CC3)C)CCC2=C1)C |
| InChI: | InChI=1/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/p-1/t14-,15+,16+,17-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.3149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.433 g/mol | logS: -5.93318 | SlogP: 2.8844 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.174659 | Sterimol/B1: 2.0547 | Sterimol/B2: 4.14604 | Sterimol/B3: 4.53867 | |||
| Sterimol/B4: 5.9366 | Sterimol/L: 14.9679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.986 | Positive charged surface: 337.944 | Negative charged surface: 175.042 | Volume: 319.5 | |||
| Hydrophobic surface: 364.641 | Hydrophilic surface: 148.345 | |||||
| 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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