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| SMILES: | OC=1C(CC2C(O)(CCC2C(C)=C)C)C(=O)C(CC=C(C)C)(C)C(=O)C=1C(=O)C (C)C |
| InChI: | InChI=1/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-19,28,31H,3,10-13H2,1-2,4-8H3/t17-,18-,19+,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=207.291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.585 g/mol | logS: -4.87956 | SlogP: 4.8976 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.224414 | Sterimol/B1: 3.00786 | Sterimol/B2: 4.62005 | Sterimol/B3: 4.71295 | |||
| Sterimol/B4: 8.27523 | Sterimol/L: 14.6894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.159 | Positive charged surface: 423.563 | Negative charged surface: 225.596 | Volume: 435.5 | |||
| Hydrophobic surface: 446.6 | Hydrophilic surface: 202.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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