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| SMILES: | OC1C2=CC(O)CCC2(C2C(C3CCC(C(CCC(=O)[O-])C)C3(CC2)C)C1)C |
| InChI: | InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14-19,21,25-26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19-,21+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.5285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.556 g/mol | logS: -6.75521 | SlogP: 3.0633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880003 | Sterimol/B1: 2.28908 | Sterimol/B2: 3.4725 | Sterimol/B3: 4.34169 | |||
| Sterimol/B4: 7.00265 | Sterimol/L: 19.3457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.749 | Positive charged surface: 441.615 | Negative charged surface: 185.134 | Volume: 402.5 | |||
| Hydrophobic surface: 394.649 | Hydrophilic surface: 232.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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