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| SMILES: | O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(Cc1ccccc1)C( =O)[O-] |
| InChI: | InChI=1/C27H24N2O6/c1-17-7-10-20(11-8-17)25(30)28-21(14-19-9-12-23-24(15-19)35-16-34-23)26(31)29-22(27(32)33)13-18-5-3-2-4-6-18/h2-12,14-15,22H,13,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)/p-1/b21-14+/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.489 g/mol | logS: -6.55753 | SlogP: 1.97199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679847 | Sterimol/B1: 4.33754 | Sterimol/B2: 4.54623 | Sterimol/B3: 4.74308 | |||
| Sterimol/B4: 7.6941 | Sterimol/L: 18.429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.774 | Positive charged surface: 404.222 | Negative charged surface: 290.551 | Volume: 445.5 | |||
| Hydrophobic surface: 522.371 | Hydrophilic surface: 172.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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