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| SMILES: | OC(=O)c1c2[nH]c3c(CCCC3C(=O)N)c2ccc1 |
| InChI: | InChI=1/C14H14N2O3/c15-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)16-11(7)9/h2,4,6,9,16H,1,3,5H2,(H2,15,17)(H,18,19)/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.4763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.277 g/mol | logS: -2.88611 | SlogP: 1.77127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412703 | Sterimol/B1: 2.46329 | Sterimol/B2: 2.80847 | Sterimol/B3: 3.36493 | |||
| Sterimol/B4: 6.46721 | Sterimol/L: 12.077 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.939 | Positive charged surface: 292.378 | Negative charged surface: 156.176 | Volume: 236 | |||
| Hydrophobic surface: 263.094 | Hydrophilic surface: 191.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
