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ACROSORGANICS-ZINC00084935

 MMsINC code: MMs00003855
Type: Neutral
Formula: C7H6ClNO2
SMILES:   Clc1cccc(N)c1C(O)=O
InChI:   InChI=1/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=40.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.583 g/mol  logS: -1.80945  SlogP: 1.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508859  Sterimol/B1: 2.58603  Sterimol/B2: 3.14794  Sterimol/B3: 4.27213
  Sterimol/B4: 5.08918  Sterimol/L: 9.77135 
 
 Surface and Volume Properties
  Accessible surface: 326.581  Positive charged surface: 151.823  Negative charged surface: 174.758  Volume: 143.125
  Hydrophobic surface: 190.957  Hydrophilic surface: 135.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003856
ACROSORGANICS-ZINC00084935