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| SMILES: | OC1CC2(C(CCC34C2CCC(C3)C(C4)C=O)C(C1)C(=O)[O-])C |
| InChI: | InChI=1/C19H28O4/c1-18-9-13(21)6-14(17(22)23)15(18)4-5-19-7-11(2-3-16(18)19)12(8-19)10-20/h10-16,21H,2-9H2,1H3,(H,22,23)/p-1/t11-,12-,13+,14+,15+,16-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.3289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.421 g/mol | logS: -4.3649 | SlogP: 1.545 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.220966 | Sterimol/B1: 2.53128 | Sterimol/B2: 4.27289 | Sterimol/B3: 4.8405 | |||
| Sterimol/B4: 5.68886 | Sterimol/L: 13.039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.846 | Positive charged surface: 346.013 | Negative charged surface: 148.833 | Volume: 313 | |||
| Hydrophobic surface: 322.843 | Hydrophilic surface: 172.003 | |||||
| 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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