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| SMILES: | O1CCCC1CNC(=O)C1(OCc2cc(ccc2)C)CC(OCC=C)C(O)C(O)C1 |
| InChI: | InChI=1/C23H33NO6/c1-3-9-29-20-13-23(12-19(25)21(20)26,22(27)24-14-18-8-5-10-28-18)30-15-17-7-4-6-16(2)11-17/h3-4,6-7,11,18-21,25-26H,1,5,8-10,12-15H2,2H3,(H,24,27)/t18-,19+,20-,21+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.518 g/mol | logS: -3.62876 | SlogP: 1.89882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1518 | Sterimol/B1: 3.44331 | Sterimol/B2: 5.84082 | Sterimol/B3: 6.11019 | |||
| Sterimol/B4: 7.87827 | Sterimol/L: 16.3188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.882 | Positive charged surface: 494.255 | Negative charged surface: 223.627 | Volume: 413.375 | |||
| Hydrophobic surface: 544.196 | Hydrophilic surface: 173.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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Ions/Tautomers related molecules: no related molecules available.