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| SMILES: | O=C(NC(CCc1ccccc1)C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H25NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.6635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.394 g/mol | logS: -3.47353 | SlogP: 1.68017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0865157 | Sterimol/B1: 2.05401 | Sterimol/B2: 3.51364 | Sterimol/B3: 4.20534 | |||
| Sterimol/B4: 8.12828 | Sterimol/L: 16.0801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.064 | Positive charged surface: 365.573 | Negative charged surface: 201.49 | Volume: 309.375 | |||
| Hydrophobic surface: 468.721 | Hydrophilic surface: 98.343 | |||||
| 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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