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| SMILES: | OC(C#CCCC)(CNC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C17H23NO3/c1-3-4-8-11-17(2,21)13-18-15(16(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15,18,21H,3-4,12-13H2,1-2H3,(H,19,20)/p-1/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.5657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.367 g/mol | logS: -3.8473 | SlogP: 0.491678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854103 | Sterimol/B1: 2.95956 | Sterimol/B2: 4.11628 | Sterimol/B3: 4.89261 | |||
| Sterimol/B4: 5.44057 | Sterimol/L: 17.5303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.896 | Positive charged surface: 368.5 | Negative charged surface: 222.396 | Volume: 300 | |||
| Hydrophobic surface: 442.278 | Hydrophilic surface: 148.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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