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ACROSORGANICS-ZINC00001139

 MMsINC code: MMs00002595
Type: Neutral
Formula: C7H4ClNO2
SMILES:   Clc1cc2NC(Oc2cc1)=O
InChI:   InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.567 g/mol  logS: -2.89665  SlogP: 2.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60992e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 3.33744
  Sterimol/B4: 4.55777  Sterimol/L: 10.8739 
 
 Surface and Volume Properties
  Accessible surface: 316.878  Positive charged surface: 139.2  Negative charged surface: 177.677  Volume: 136
  Hydrophobic surface: 207.593  Hydrophilic surface: 109.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.