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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C (=O)[O-] |
| InChI: | InChI=1/C28H27N3O6/c32-21-12-10-18(11-13-21)14-25(27(34)35)30-26(33)24(15-20-16-29-23-9-5-4-8-22(20)23)31-28(36)37-17-19-6-2-1-3-7-19/h1-13,16,24-25,29,32H,14-15,17H2,(H,30,33)(H,31,36)(H,34,35)/p-1/t24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.531 g/mol | logS: -5.62338 | SlogP: 2.45474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0943387 | Sterimol/B1: 3.18686 | Sterimol/B2: 4.38861 | Sterimol/B3: 5.03235 | |||
| Sterimol/B4: 11.6746 | Sterimol/L: 17.6096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.894 | Positive charged surface: 450.812 | Negative charged surface: 354.749 | Volume: 471.125 | |||
| Hydrophobic surface: 582.064 | Hydrophilic surface: 226.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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