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ENAMINE-ZINC07156518

 MMsINC code: MMs01723309
Type: Neutral
Formula: C19H14N2O4
SMILES:   Oc1cc(ccc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C19H14N2O4/c22-14-3-1-2-11(9-14)8-12-6-7-21-17(12)20-16-10-13(19(24)25)4-5-15(16)18(21)23/h1-5,8-10,22H,6-7H2,(H,24,25)/b12-8+

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Potential Energy
Epot(MMFF94)=65.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.331 g/mol  logS: -4.00698  SlogP: 3.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238777  Sterimol/B1: 2.20993  Sterimol/B2: 2.81029  Sterimol/B3: 4.04603
  Sterimol/B4: 7.06583  Sterimol/L: 17.7613 
 
 Surface and Volume Properties
  Accessible surface: 558.365  Positive charged surface: 332.717  Negative charged surface: 225.648  Volume: 300.75
  Hydrophobic surface: 357.737  Hydrophilic surface: 200.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01723310
ENAMINE-ZINC07156518