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| SMILES: | O1c2c(OCC1C(=O)NC1CCCc3c1cccc3)cccc2 |
| InChI: | InChI=1/C19H19NO3/c21-19(18-12-22-16-10-3-4-11-17(16)23-18)20-15-9-5-7-13-6-1-2-8-14(13)15/h1-4,6,8,10-11,15,18H,5,7,9,12H2,(H,20,21)/t15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.6775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.365 g/mol | logS: -4.47581 | SlogP: 3.11567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677495 | Sterimol/B1: 2.50644 | Sterimol/B2: 3.75891 | Sterimol/B3: 3.93017 | |||
| Sterimol/B4: 7.52301 | Sterimol/L: 16.3648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.441 | Positive charged surface: 345.092 | Negative charged surface: 200.349 | Volume: 298.25 | |||
| Hydrophobic surface: 492.095 | Hydrophilic surface: 53.346 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.