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| SMILES: | [S+](C(C)C)(CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C |
| InChI: | InChI=1/C27H47OS/c1-18(2)29(6)16-13-19(3)23-9-10-24-22-8-7-20-17-21(28)11-14-26(20,4)25(22)12-15-27(23,24)5/h7,18-19,21-25,28H,8-17H2,1-6H3/q+1/t19-,21+,22-,23-,24+,25-,26+,27-,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=163.235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.738 g/mol | logS: -8.52443 | SlogP: 6.609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690743 | Sterimol/B1: 2.27225 | Sterimol/B2: 3.66044 | Sterimol/B3: 4.72743 | |||
| Sterimol/B4: 6.11839 | Sterimol/L: 20.673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.679 | Positive charged surface: 520.655 | Negative charged surface: 172.024 | Volume: 457.875 | |||
| Hydrophobic surface: 527.533 | Hydrophilic surface: 165.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.