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| SMILES: | O(C(=O)CNC(=O)C1(NC(=O)CNC(OCc2ccccc2)=O)CCCC1)CC |
| InChI: | InChI=1/C20H27N3O6/c1-2-28-17(25)13-21-18(26)20(10-6-7-11-20)23-16(24)12-22-19(27)29-14-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H,21,26)(H,22,27)(H,23,24) |
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Potential Energy Epot(MMFF94)=71.8231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.451 g/mol | logS: -3.64427 | SlogP: 1.2875 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0661743 | Sterimol/B1: 2.2375 | Sterimol/B2: 3.64079 | Sterimol/B3: 4.28682 | |||
| Sterimol/B4: 12.8978 | Sterimol/L: 18.0792 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.171 | Positive charged surface: 504.47 | Negative charged surface: 234.702 | Volume: 386 | |||
| Hydrophobic surface: 546.525 | Hydrophilic surface: 192.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.