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| SMILES: | Oc1cc2c([nH]cc2CC(NC(=O)CCc2c3c([nH]c2)cccc3)C(=O)[O-])cc1 |
| InChI: | InChI=1/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.419 g/mol | logS: -3.77791 | SlogP: 1.76474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163207 | Sterimol/B1: 3.84033 | Sterimol/B2: 4.04759 | Sterimol/B3: 4.86817 | |||
| Sterimol/B4: 6.88043 | Sterimol/L: 15.2824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.153 | Positive charged surface: 344.123 | Negative charged surface: 246.039 | Volume: 368.25 | |||
| Hydrophobic surface: 358.447 | Hydrophilic surface: 239.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | 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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