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| SMILES: | O=C1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1=CC(=O)CCC12C |
| InChI: | InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18-,19+,20-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.6431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.524 g/mol | logS: -5.60324 | SlogP: 3.4797 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.086872 | Sterimol/B1: 2.17226 | Sterimol/B2: 3.36972 | Sterimol/B3: 4.38054 | |||
| Sterimol/B4: 6.58814 | Sterimol/L: 18.9693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.767 | Positive charged surface: 396.139 | Negative charged surface: 214.629 | Volume: 389.375 | |||
| Hydrophobic surface: 405.581 | Hydrophilic surface: 205.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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