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| SMILES: | O=C(NC(CC)c1ccccc1)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.3874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.378 g/mol | logS: -3.82524 | SlogP: 1.7616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172313 | Sterimol/B1: 2.2303 | Sterimol/B2: 3.97431 | Sterimol/B3: 4.24803 | |||
| Sterimol/B4: 8.70797 | Sterimol/L: 13.1247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.373 | Positive charged surface: 335.023 | Negative charged surface: 186.35 | Volume: 299.75 | |||
| Hydrophobic surface: 425.853 | Hydrophilic surface: 95.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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