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KEYORGANICS-ZINC03048560

 MMsINC code: MMs02111622
Type: Neutral
Formula: C13H12N2O3
SMILES:   O(C(=O)C(=O)\C(=C/Nc1ccccc1)\C#N)CC
InChI:   InChI=1/C13H12N2O3/c1-2-18-13(17)12(16)10(8-14)9-15-11-6-4-3-5-7-11/h3-7,9,15H,2H2,1H3/b10-9+

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Potential Energy
Epot(MMFF94)=71.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -2.9076  SlogP: 1.63818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00555143  Sterimol/B1: 2.37527  Sterimol/B2: 2.37614  Sterimol/B3: 3.33499
  Sterimol/B4: 5.95832  Sterimol/L: 17.0982 
 
 Surface and Volume Properties
  Accessible surface: 485.082  Positive charged surface: 261.994  Negative charged surface: 223.088  Volume: 232.5
  Hydrophobic surface: 320.144  Hydrophilic surface: 164.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.