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| SMILES: | OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)C(O)CC1CCCCC12C |
| InChI: | InChI=1/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.0383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -6.21085 | SlogP: 3.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122004 | Sterimol/B1: 2.16252 | Sterimol/B2: 4.14997 | Sterimol/B3: 4.33359 | |||
| Sterimol/B4: 6.54771 | Sterimol/L: 17.3233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.951 | Positive charged surface: 436.808 | Negative charged surface: 180.142 | Volume: 406.125 | |||
| Hydrophobic surface: 424.378 | Hydrophilic surface: 192.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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