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| SMILES: | O=C([O-])C(NC(=O)NCCC=1CCCCC=1)C(CC)C |
| InChI: | InChI=1/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=-0.40211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.376 g/mol | logS: -3.07394 | SlogP: 1.3407 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0814759 | Sterimol/B1: 2.32538 | Sterimol/B2: 3.50963 | Sterimol/B3: 3.66657 | |||
| Sterimol/B4: 7.69346 | Sterimol/L: 16.2098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.902 | Positive charged surface: 393.305 | Negative charged surface: 163.597 | Volume: 292.875 | |||
| Hydrophobic surface: 377.917 | Hydrophilic surface: 178.985 | |||||
| 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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