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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.8651 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: 0.0325283 | Sterimol/B1: 2.7735 | Sterimol/B2: 3.32846 | Sterimol/B3: 3.65185 | |||
| Sterimol/B4: 5.00088 | Sterimol/L: 16.3287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.706 | Positive charged surface: 266.251 | Negative charged surface: 253.455 | Volume: 279.375 | |||
| Hydrophobic surface: 355.569 | Hydrophilic surface: 164.137 | |||||
| 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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