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| SMILES: | OC1(C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CCC |
| InChI: | InChI=1/C27H46O4/c1-5-12-27(31)16-18-15-19(28)10-13-25(18,3)22-11-14-26(4)20(7-8-21(26)24(22)27)17(2)6-9-23(29)30/h17-22,24,28,31H,5-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19-,20+,21+,22+,24+,25+,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=113.998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.653 g/mol | logS: -7.5685 | SlogP: 4.3135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224387 | Sterimol/B1: 2.33002 | Sterimol/B2: 4.37851 | Sterimol/B3: 5.22584 | |||
| Sterimol/B4: 9.34334 | Sterimol/L: 17.0846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.397 | Positive charged surface: 481.58 | Negative charged surface: 196.817 | Volume: 456.875 | |||
| Hydrophobic surface: 449.989 | Hydrophilic surface: 228.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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