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| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCCC(=O)[O-])cc1 |
| InChI: | InChI=1/C19H24FN3O5/c1-11(2)17(19(28)21-8-7-16(25)26)22-18(27)12-9-15(24)23(10-12)14-5-3-13(20)4-6-14/h3-6,11-12,17H,7-10H2,1-2H3,(H,21,28)(H,22,27)(H,25,26)/p-1/t12-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.8114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.407 g/mol | logS: -2.7773 | SlogP: -0.4244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08952 | Sterimol/B1: 2.35061 | Sterimol/B2: 2.60167 | Sterimol/B3: 6.24467 | |||
| Sterimol/B4: 7.96623 | Sterimol/L: 19.2672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.864 | Positive charged surface: 384.211 | Negative charged surface: 279.653 | Volume: 359.875 | |||
| Hydrophobic surface: 438.618 | Hydrophilic surface: 225.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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