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CHEMBRIDGE-ZINC01109106

 MMsINC code: MMs00661157
Type: Neutral
Formula: C22H18N2O3
SMILES:   O(C)c1cc2c(cc(cc2)-c2nn(cc2C(OC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C22H18N2O3/c1-26-19-11-10-15-12-17(9-8-16(15)13-19)21-20(22(25)27-2)14-24(23-21)18-6-4-3-5-7-18/h3-14H,1-2H3

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Potential Energy
Epot(MMFF94)=100.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.24396  SlogP: 4.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296792  Sterimol/B1: 2.54926  Sterimol/B2: 3.97771  Sterimol/B3: 4.43369
  Sterimol/B4: 7.88925  Sterimol/L: 19.6522 
 
 Surface and Volume Properties
  Accessible surface: 642.694  Positive charged surface: 392.826  Negative charged surface: 237.703  Volume: 345.375
  Hydrophobic surface: 577.598  Hydrophilic surface: 65.096
 
 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.