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| SMILES: | O=C([O-])C(NC(=O)NCCc1ccccc1)C(CC)C |
| InChI: | InChI=1/C15H22N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t11-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.3426 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.344 g/mol | logS: -2.93596 | SlogP: 0.69287 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0576433 | Sterimol/B1: 2.17661 | Sterimol/B2: 2.71298 | Sterimol/B3: 4.14487 | |||
| Sterimol/B4: 6.81753 | Sterimol/L: 16.9261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.271 | Positive charged surface: 340.343 | Negative charged surface: 215.927 | Volume: 283 | |||
| Hydrophobic surface: 389.122 | Hydrophilic surface: 167.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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