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| SMILES: | OC1CCC2C3C(CCC12C)C(C(=O)[O-])C(CC3)C(=O)COCCCC |
| InChI: | InChI=1/C21H34O5/c1-3-4-11-26-12-17(22)15-6-5-13-14(19(15)20(24)25)9-10-21(2)16(13)7-8-18(21)23/h13-16,18-19,23H,3-12H2,1-2H3,(H,24,25)/p-1/t13-,14+,15+,16+,18+,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -3.78002 | SlogP: 1.9517 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0382663 | Sterimol/B1: 3.43138 | Sterimol/B2: 3.43254 | Sterimol/B3: 3.93467 | |||
| Sterimol/B4: 5.05863 | Sterimol/L: 20.4706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.662 | Positive charged surface: 452.659 | Negative charged surface: 183.003 | Volume: 369.125 | |||
| Hydrophobic surface: 464.839 | Hydrophilic surface: 170.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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