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| SMILES: | O=C(NC1CCCc2c1cccc2)CC(CC(=O)[O-])C |
| InChI: | InChI=1/C16H21NO3/c1-11(10-16(19)20)9-15(18)17-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.6805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.34 g/mol | logS: -3.16899 | SlogP: 1.44187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451352 | Sterimol/B1: 2.6929 | Sterimol/B2: 3.52436 | Sterimol/B3: 3.63513 | |||
| Sterimol/B4: 6.65304 | Sterimol/L: 15.9887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.753 | Positive charged surface: 321.214 | Negative charged surface: 203.539 | Volume: 275.375 | |||
| Hydrophobic surface: 381.203 | Hydrophilic surface: 143.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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