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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)=83.3201 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: 0.111263 | Sterimol/B1: 2.33198 | Sterimol/B2: 3.02734 | Sterimol/B3: 6.34903 | |||
| Sterimol/B4: 9.25981 | Sterimol/L: 18.5264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.284 | Positive charged surface: 437.557 | Negative charged surface: 244.726 | Volume: 417.25 | |||
| Hydrophobic surface: 444.013 | Hydrophilic surface: 238.271 | |||||
| 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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