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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19+,20-,21+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.7749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.557 g/mol | logS: -7.46017 | SlogP: 4.0925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.094886 | Sterimol/B1: 2.73482 | Sterimol/B2: 3.60425 | Sterimol/B3: 5.04868 | |||
| Sterimol/B4: 6.56348 | Sterimol/L: 17.8388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.711 | Positive charged surface: 432.598 | Negative charged surface: 177.113 | Volume: 394.375 | |||
| Hydrophobic surface: 415.578 | Hydrophilic surface: 194.133 | |||||
| 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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