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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.9144 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.336 g/mol | logS: -2.14562 | SlogP: -2.91433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100413 | Sterimol/B1: 2.36644 | Sterimol/B2: 4.52165 | Sterimol/B3: 5.90246 | |||
| Sterimol/B4: 6.5161 | Sterimol/L: 15.7163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.997 | Positive charged surface: 328.239 | Negative charged surface: 241.188 | Volume: 302.875 | |||
| Hydrophobic surface: 278.56 | Hydrophilic surface: 293.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| 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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