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| SMILES: | Clc1cc2c(OC(=O)C(CC(=O)NC(Cc3ccccc3)C(=O)[O-])=C2C)cc1O |
| InChI: | InChI=1/C21H18ClNO6/c1-11-13-8-15(22)17(24)10-18(13)29-21(28)14(11)9-19(25)23-16(20(26)27)7-12-5-3-2-4-6-12/h2-6,8,10,16,24H,7,9H2,1H3,(H,23,25)(H,26,27)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.8831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.821 g/mol | logS: -5.62348 | SlogP: 1.60557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130608 | Sterimol/B1: 2.25975 | Sterimol/B2: 2.83821 | Sterimol/B3: 5.63958 | |||
| Sterimol/B4: 8.07976 | Sterimol/L: 16.7789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.051 | Positive charged surface: 305.063 | Negative charged surface: 303.988 | Volume: 362.875 | |||
| Hydrophobic surface: 424.622 | Hydrophilic surface: 184.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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