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ENAMINE-ZINC03374325

 MMsINC code: MMs01403469
Type: Neutral
Formula: C21H16N2O3
SMILES:   Oc1cc(O)ccc1\C=N\N=C(\C(=O)c1ccccc1)/c1ccccc1
InChI:   InChI=1/C21H16N2O3/c24-18-12-11-17(19(25)13-18)14-22-23-20(15-7-3-1-4-8-15)21(26)16-9-5-2-6-10-16/h1-14,24-25H/b22-14+,23-20-

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Potential Energy
Epot(MMFF94)=112.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -5.16705  SlogP: 3.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964096  Sterimol/B1: 3.08599  Sterimol/B2: 3.78739  Sterimol/B3: 4.6504
  Sterimol/B4: 8.75101  Sterimol/L: 16.7171 
 
 Surface and Volume Properties
  Accessible surface: 606.254  Positive charged surface: 348.478  Negative charged surface: 257.777  Volume: 329.875
  Hydrophobic surface: 488.808  Hydrophilic surface: 117.446
 
 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: no related molecules available.