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| SMILES: | OC(=O)C1N(Cc2c(C1)cccc2)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O5/c1-9(2)13(15(21)22)17-16(23)18-8-11-6-4-3-5-10(11)7-12(18)14(19)20/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=38.4837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.337 g/mol | logS: -2.43299 | SlogP: 0.24837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11453 | Sterimol/B1: 2.92872 | Sterimol/B2: 3.66662 | Sterimol/B3: 5.06591 | |||
| Sterimol/B4: 8.08039 | Sterimol/L: 14.0336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.199 | Positive charged surface: 308.524 | Negative charged surface: 238.676 | Volume: 295.5 | |||
| Hydrophobic surface: 327.923 | Hydrophilic surface: 219.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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