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| SMILES: | OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34CO)C(OC)=O)(C)C)C2(CC1O)C) C)(C(OC)=O)C |
| InChI: | InChI=1/C32H50O7/c1-27(2)12-13-31(26(37)39-7)14-15-32(18-33)19(20(31)16-27)8-9-22-28(3)17-21(34)24(35)30(5,25(36)38-6)23(28)10-11-29(22,32)4/h8,20-24,33-35H,9-18H2,1-7H3/t20-,21-,22-,23+,24-,28+,29-,30-,31-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=299.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.745 g/mol | logS: -6.29388 | SlogP: 4.4183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122274 | Sterimol/B1: 3.20689 | Sterimol/B2: 4.31675 | Sterimol/B3: 5.11272 | |||
| Sterimol/B4: 6.3304 | Sterimol/L: 18.346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.073 | Positive charged surface: 587.732 | Negative charged surface: 154.341 | Volume: 528 | |||
| Hydrophobic surface: 542.401 | Hydrophilic surface: 199.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.