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| SMILES: | O=C(NC(CCCC)C(=O)[O-])CCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.366 g/mol | logS: -3.58001 | SlogP: 1.52537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538426 | Sterimol/B1: 2.09619 | Sterimol/B2: 2.66801 | Sterimol/B3: 4.25955 | |||
| Sterimol/B4: 8.3263 | Sterimol/L: 16.6678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.723 | Positive charged surface: 365.119 | Negative charged surface: 221.506 | Volume: 302.5 | |||
| Hydrophobic surface: 404.307 | Hydrophilic surface: 187.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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