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| SMILES: | O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1O)C |
| InChI: | InChI=1/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18+,19-,21-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=229.204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.531 g/mol | logS: -4.65311 | SlogP: 3.0888 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135867 | Sterimol/B1: 2.14385 | Sterimol/B2: 3.86349 | Sterimol/B3: 5.41551 | |||
| Sterimol/B4: 6.20967 | Sterimol/L: 16.4796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.212 | Positive charged surface: 409.453 | Negative charged surface: 174.759 | Volume: 384.25 | |||
| Hydrophobic surface: 389.47 | Hydrophilic surface: 194.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.