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| SMILES: | Clc1ccc(N2C(=O)C3C(CCC(C3)C)C2=O)cc1C(=O)[O-] |
| InChI: | InChI=1/C16H16ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)/p-1/t8-,10+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.3328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.752 g/mol | logS: -4.59227 | SlogP: 1.6291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494062 | Sterimol/B1: 2.25604 | Sterimol/B2: 3.68243 | Sterimol/B3: 4.37017 | |||
| Sterimol/B4: 5.04837 | Sterimol/L: 15.6299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.116 | Positive charged surface: 256.865 | Negative charged surface: 255.251 | Volume: 280 | |||
| Hydrophobic surface: 348.244 | Hydrophilic surface: 163.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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