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| SMILES: | OC(=O)C(NC(=O)CNC(=O)\C=C(\O)/C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H19N3O5/c1-10(21)6-15(22)19-9-16(23)20-14(17(24)25)7-11-8-18-13-5-3-2-4-12(11)13/h2-6,8,14,18,21H,7,9H2,1H3,(H,19,22)(H,20,23)(H,24,25)/b10-6+/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.0998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.355 g/mol | logS: -2.23805 | SlogP: 0.85777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106941 | Sterimol/B1: 3.60131 | Sterimol/B2: 4.22742 | Sterimol/B3: 4.90888 | |||
| Sterimol/B4: 7.706 | Sterimol/L: 16.163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.692 | Positive charged surface: 362.63 | Negative charged surface: 239.71 | Volume: 316 | |||
| Hydrophobic surface: 354.534 | Hydrophilic surface: 251.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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