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| SMILES: | OC1CC2CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C20H32O3/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/h12-17,21H,3-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14-,15-,16+,17+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.465 g/mol | logS: -6.12153 | SlogP: 2.7561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210185 | Sterimol/B1: 2.40331 | Sterimol/B2: 3.52954 | Sterimol/B3: 4.85004 | |||
| Sterimol/B4: 5.98484 | Sterimol/L: 14.0463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.473 | Positive charged surface: 363.3 | Negative charged surface: 149.173 | Volume: 328.625 | |||
| Hydrophobic surface: 376.801 | Hydrophilic surface: 135.672 | |||||
| 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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