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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)CO |
| InChI: | InChI=1/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=157.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.519 g/mol | logS: -2.71567 | SlogP: 1.6916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194569 | Sterimol/B1: 2.96696 | Sterimol/B2: 3.63979 | Sterimol/B3: 5.55897 | |||
| Sterimol/B4: 5.71754 | Sterimol/L: 16.6252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.165 | Positive charged surface: 416.49 | Negative charged surface: 155.674 | Volume: 381.125 | |||
| Hydrophobic surface: 349.6 | Hydrophilic surface: 222.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.