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| SMILES: | O(C(=O)C)C1CC2CCC3C(CCC4C3CCC4C(CC(=O)[O-])C)C2(CC1)C |
| InChI: | InChI=1/C24H38O4/c1-14(12-23(26)27)18-6-7-20-19(18)8-9-22-21(20)5-4-16-13-17(28-15(2)25)10-11-24(16,22)3/h14,16-22H,4-13H2,1-3H3,(H,26,27)/p-1/t14-,16+,17+,18-,19-,20-,21-,22-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.4742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.556 g/mol | logS: -8.08349 | SlogP: 3.963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667515 | Sterimol/B1: 2.24847 | Sterimol/B2: 3.26474 | Sterimol/B3: 4.53826 | |||
| Sterimol/B4: 6.28962 | Sterimol/L: 21.1305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.006 | Positive charged surface: 462.825 | Negative charged surface: 196.181 | Volume: 403.625 | |||
| Hydrophobic surface: 498.792 | Hydrophilic surface: 160.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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