 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C1C2C(CCC2)c2c([nH]c3c2cccc3)C1 |
| InChI: | InChI=1/C16H17NO2/c18-16(19)12-8-14-15(10-6-3-5-9(10)12)11-4-1-2-7-13(11)17-14/h1-2,4,7,9-10,12,17H,3,5-6,8H2,(H,18,19)/p-1/t9-,10-,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.0954 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 254.309 g/mol | logS: -3.70476 | SlogP: 1.97377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863585 | Sterimol/B1: 3.03965 | Sterimol/B2: 3.36369 | Sterimol/B3: 3.69927 | |||
| Sterimol/B4: 6.13224 | Sterimol/L: 13.0135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 449.032 | Positive charged surface: 282.379 | Negative charged surface: 161.825 | Volume: 248 | |||
| Hydrophobic surface: 351.074 | Hydrophilic surface: 97.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | 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 | ||||
|
