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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C23H32O5/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/h3,15-18H,4-13H2,1-2H3,(H,25,26)/p-1/t15-,16+,17-,18+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.496 g/mol | logS: -4.14176 | SlogP: 2.9602 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0817016 | Sterimol/B1: 1.969 | Sterimol/B2: 3.44887 | Sterimol/B3: 5.43362 | |||
| Sterimol/B4: 5.96158 | Sterimol/L: 19.2404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.736 | Positive charged surface: 416.141 | Negative charged surface: 210.594 | Volume: 382.25 | |||
| Hydrophobic surface: 424.725 | Hydrophilic surface: 202.011 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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