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| SMILES: | OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ncccc1 |
| InChI: | InChI=1/C14H14N2O3/c17-13(16-10-3-1-2-6-15-10)11-8-4-5-9(7-8)12(11)14(18)19/h1-6,8-9,11-12H,7H2,(H,18,19)(H,15,16,17)/t8-,9+,11+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.277 g/mol | logS: -0.98057 | SlogP: 1.543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719231 | Sterimol/B1: 3.50595 | Sterimol/B2: 3.53971 | Sterimol/B3: 3.98635 | |||
| Sterimol/B4: 4.93133 | Sterimol/L: 14.0959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.744 | Positive charged surface: 305.489 | Negative charged surface: 157.255 | Volume: 238.625 | |||
| Hydrophobic surface: 315.063 | Hydrophilic surface: 147.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
