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| SMILES: | Clc1c2NC(C3C(c2c(cc1)C(=O)[O-])C=CC3)c1ccc(OCC(OC)=O)cc1 |
| InChI: | InChI=1/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)/p-1/t14-,15-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.849 g/mol | logS: -5.04327 | SlogP: 3.1773 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0533998 | Sterimol/B1: 2.53911 | Sterimol/B2: 5.08754 | Sterimol/B3: 5.38946 | |||
| Sterimol/B4: 6.00376 | Sterimol/L: 19.5412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.946 | Positive charged surface: 360.589 | Negative charged surface: 289.357 | Volume: 370.5 | |||
| Hydrophobic surface: 482.924 | Hydrophilic surface: 167.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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