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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC3CCC)=CC(=O)CC1)C)CCC(=O)[O-] |
| InChI: | InChI=1/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/p-1/t16-,19+,20+,22-,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.4486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.567 g/mol | logS: -6.34971 | SlogP: 3.8057 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.262685 | Sterimol/B1: 2.38501 | Sterimol/B2: 4.57263 | Sterimol/B3: 4.89268 | |||
| Sterimol/B4: 9.51632 | Sterimol/L: 15.243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.754 | Positive charged surface: 419.586 | Negative charged surface: 221.168 | Volume: 413.25 | |||
| Hydrophobic surface: 422.077 | Hydrophilic surface: 218.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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