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NCID-ZINC01624699

 MMsINC code: MMs02271664
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/CC
InChI:   InChI=1/C12H10ClNO2/c1-2-3-10-12(15)16-11(14-10)8-4-6-9(13)7-5-8/h3-7H,2H2,1H3/b10-3-

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Potential Energy
Epot(MMFF94)=42.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -4.54598  SlogP: 2.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220811  Sterimol/B1: 2.46832  Sterimol/B2: 3.10447  Sterimol/B3: 3.55058
  Sterimol/B4: 6.28736  Sterimol/L: 14.7812 
 
 Surface and Volume Properties
  Accessible surface: 448.842  Positive charged surface: 223.778  Negative charged surface: 225.064  Volume: 213.375
  Hydrophobic surface: 334.019  Hydrophilic surface: 114.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.