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| SMILES: | O1CCCC1CNC(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 |
| InChI: | InChI=1/C21H24N2O4/c1-15-5-2-3-7-19(15)27-14-20(24)23-17-10-8-16(9-11-17)21(25)22-13-18-6-4-12-26-18/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.433 g/mol | logS: -4.43331 | SlogP: 2.92132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0125664 | Sterimol/B1: 2.41328 | Sterimol/B2: 2.57312 | Sterimol/B3: 3.59243 | |||
| Sterimol/B4: 8.41397 | Sterimol/L: 21.568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.424 | Positive charged surface: 455.252 | Negative charged surface: 230.172 | Volume: 359.875 | |||
| Hydrophobic surface: 584.51 | Hydrophilic surface: 100.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.