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| SMILES: | O=C(NC1CC(CC(C1)C)(C)C)C(CC(=O)[O-])C=1CCCCC=1 |
| InChI: | InChI=1/C19H31NO3/c1-13-9-15(12-19(2,3)11-13)20-18(23)16(10-17(21)22)14-7-5-4-6-8-14/h7,13,15-16H,4-6,8-12H2,1-3H3,(H,20,23)(H,21,22)/p-1/t13-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=14.7415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.453 g/mol | logS: -4.76003 | SlogP: 2.574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10306 | Sterimol/B1: 2.27874 | Sterimol/B2: 3.00494 | Sterimol/B3: 4.82113 | |||
| Sterimol/B4: 8.89726 | Sterimol/L: 15.9226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.45 | Positive charged surface: 428.33 | Negative charged surface: 169.12 | Volume: 337.375 | |||
| Hydrophobic surface: 439.207 | Hydrophilic surface: 158.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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