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| SMILES: | O(C1CCCC1)c1ccc(cc1)C(NC(=O)Nc1ccccc1)CC(O)=O |
| InChI: | InChI=1/C21H24N2O4/c24-20(25)14-19(23-21(26)22-16-6-2-1-3-7-16)15-10-12-18(13-11-15)27-17-8-4-5-9-17/h1-3,6-7,10-13,17,19H,4-5,8-9,14H2,(H,24,25)(H2,22,23,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.3598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.433 g/mol | logS: -4.08015 | SlogP: 4.441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750647 | Sterimol/B1: 2.35276 | Sterimol/B2: 3.4227 | Sterimol/B3: 4.92175 | |||
| Sterimol/B4: 10.969 | Sterimol/L: 16.9841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.751 | Positive charged surface: 428.489 | Negative charged surface: 238.262 | Volume: 358.125 | |||
| Hydrophobic surface: 527.761 | Hydrophilic surface: 138.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
