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ENAMINE-ZINC05959304

 MMsINC code: MMs01648771
Type: Neutral
Formula: C20H16N2O4
SMILES:   O(C)c1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C20H16N2O4/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b13-10+

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Potential Energy
Epot(MMFF94)=82.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -4.41931  SlogP: 3.3665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162224  Sterimol/B1: 2.58391  Sterimol/B2: 3.2793  Sterimol/B3: 4.06761
  Sterimol/B4: 6.13887  Sterimol/L: 19.6752 
 
 Surface and Volume Properties
  Accessible surface: 595.513  Positive charged surface: 377.731  Negative charged surface: 217.782  Volume: 319.5
  Hydrophobic surface: 432.294  Hydrophilic surface: 163.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01648772
ENAMINE-ZINC05959304