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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])CCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.8162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.366 g/mol | logS: -3.26656 | SlogP: 1.38127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07102 | Sterimol/B1: 2.3179 | Sterimol/B2: 3.56603 | Sterimol/B3: 5.78048 | |||
| Sterimol/B4: 6.05292 | Sterimol/L: 16.4934 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.079 | Positive charged surface: 341.11 | Negative charged surface: 225.034 | Volume: 302.125 | |||
| Hydrophobic surface: 377.216 | Hydrophilic surface: 193.863 | |||||
| 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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