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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/p-1/t16-,19+,20+,21+,22-,23+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.0377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.594 g/mol | logS: -8.07824 | SlogP: 4.6633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070133 | Sterimol/B1: 2.32754 | Sterimol/B2: 3.57819 | Sterimol/B3: 5.16102 | |||
| Sterimol/B4: 6.55676 | Sterimol/L: 20.6495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.392 | Positive charged surface: 469.484 | Negative charged surface: 210.908 | Volume: 431.5 | |||
| Hydrophobic surface: 492.231 | Hydrophilic surface: 188.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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