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| SMILES: | OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)[O-])C |
| InChI: | InChI=1/C20H30O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h11-15,17,21H,3-10H2,1-2H3,(H,23,24)/p-1/t11-,12+,13-,14+,15+,17+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.7856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -4.04416 | SlogP: 1.9351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156993 | Sterimol/B1: 2.01368 | Sterimol/B2: 4.03669 | Sterimol/B3: 5.00614 | |||
| Sterimol/B4: 6.09513 | Sterimol/L: 14.9618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.698 | Positive charged surface: 346.736 | Negative charged surface: 168.961 | Volume: 330.25 | |||
| Hydrophobic surface: 353.326 | Hydrophilic surface: 162.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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