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CHEMBRIDGE-ZINC00454921

 MMsINC code: MMs00620310
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C\C(OC)=O)-c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-24-18-11-8-15(9-12-18)20-16(10-13-19(23)25-2)14-22(21-20)17-6-4-3-5-7-17/h3-14H,1-2H3/b13-10+

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Potential Energy
Epot(MMFF94)=92.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.8719  SlogP: 3.7341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201105  Sterimol/B1: 2.54431  Sterimol/B2: 3.0542  Sterimol/B3: 3.3766
  Sterimol/B4: 11.4191  Sterimol/L: 17.3119 
 
 Surface and Volume Properties
  Accessible surface: 626.451  Positive charged surface: 373.939  Negative charged surface: 252.512  Volume: 328.625
  Hydrophobic surface: 537.96  Hydrophilic surface: 88.491
 
 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.