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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)CC(=O) [O-] |
| InChI: | InChI=1/C27H24N2O4/c30-26(31)14-18(13-17-15-28-25-12-6-5-7-19(17)25)29-27(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,15,18,24,28H,13-14,16H2,(H,29,32)(H,30,31)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.6465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.491 g/mol | logS: -6.35012 | SlogP: 3.75767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107049 | Sterimol/B1: 2.4202 | Sterimol/B2: 3.41274 | Sterimol/B3: 6.2825 | |||
| Sterimol/B4: 9.89584 | Sterimol/L: 16.5871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.877 | Positive charged surface: 394.101 | Negative charged surface: 325.415 | Volume: 423 | |||
| Hydrophobic surface: 568.305 | Hydrophilic surface: 166.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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