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| SMILES: | OC(C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/p-1/t10-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.338 g/mol | logS: -2.34703 | SlogP: 0.10607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442672 | Sterimol/B1: 2.5799 | Sterimol/B2: 3.16244 | Sterimol/B3: 3.7535 | |||
| Sterimol/B4: 6.08777 | Sterimol/L: 16.8373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.495 | Positive charged surface: 334.807 | Negative charged surface: 220.129 | Volume: 289.875 | |||
| Hydrophobic surface: 355.791 | Hydrophilic surface: 203.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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