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KEYORGANICS-ZINC01403312

 MMsINC code: MMs02107986
Type: Neutral
Formula: C22H18N2O3
SMILES:   O(C)c1ccc(cc1)CO\N=C/1\c2c(N(C\1=O)c1ccccc1)cccc2
InChI:   InChI=1/C22H18N2O3/c1-26-18-13-11-16(12-14-18)15-27-23-21-19-9-5-6-10-20(19)24(22(21)25)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b23-21-

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Potential Energy
Epot(MMFF94)=136.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.80442  SlogP: 4.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055048  Sterimol/B1: 2.76831  Sterimol/B2: 4.6798  Sterimol/B3: 4.71146
  Sterimol/B4: 7.81885  Sterimol/L: 17.5755 
 
 Surface and Volume Properties
  Accessible surface: 656.784  Positive charged surface: 403.717  Negative charged surface: 253.067  Volume: 346.875
  Hydrophobic surface: 584.812  Hydrophilic surface: 71.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.