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| SMILES: | O1C2C=CC13C(C2C(=O)[O-])C(=O)N(C3)CCc1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/p-1/t13-,15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.37 g/mol | logS: -2.45148 | SlogP: -0.22183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543866 | Sterimol/B1: 3.48998 | Sterimol/B2: 3.56695 | Sterimol/B3: 4.44905 | |||
| Sterimol/B4: 6.4093 | Sterimol/L: 18.2757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.741 | Positive charged surface: 409.793 | Negative charged surface: 188.948 | Volume: 327.5 | |||
| Hydrophobic surface: 420.034 | Hydrophilic surface: 178.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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