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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/p-1/t14-,15+,16+,17+,18-,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.512 g/mol | logS: -5.17745 | SlogP: 3.0401 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.129375 | Sterimol/B1: 2.55534 | Sterimol/B2: 3.71612 | Sterimol/B3: 5.00594 | |||
| Sterimol/B4: 6.61432 | Sterimol/L: 18.0572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.211 | Positive charged surface: 414.744 | Negative charged surface: 205.467 | Volume: 385.5 | |||
| Hydrophobic surface: 437.293 | Hydrophilic surface: 182.918 | |||||
| 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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