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| SMILES: | O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)CCC(=O)[O-])C4(CC3)C)CCC2=C1) C |
| InChI: | InChI=1/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/p-1/t17-,18+,19+,20-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.4179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.533 g/mol | logS: -6.43654 | SlogP: 2.7769 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.13375 | Sterimol/B1: 2.28073 | Sterimol/B2: 2.68623 | Sterimol/B3: 6.41503 | |||
| Sterimol/B4: 10.0175 | Sterimol/L: 17.9428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.508 | Positive charged surface: 439.673 | Negative charged surface: 239.835 | Volume: 417.5 | |||
| Hydrophobic surface: 449.391 | Hydrophilic surface: 230.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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