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| SMILES: | O=C(Nc1ncccc1)CCC(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C14H20N2O3/c1-2-3-6-11(14(18)19)8-9-13(17)16-12-7-4-5-10-15-12/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,18,19)(H,15,16,17)/p-1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.9388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.317 g/mol | logS: -2.60942 | SlogP: 1.3566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0220715 | Sterimol/B1: 2.5257 | Sterimol/B2: 4.01409 | Sterimol/B3: 4.36754 | |||
| Sterimol/B4: 4.61453 | Sterimol/L: 18.825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.825 | Positive charged surface: 351.108 | Negative charged surface: 186.716 | Volume: 263.875 | |||
| Hydrophobic surface: 378.614 | Hydrophilic surface: 159.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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