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ACDBLOCKS-ZINC02582494

 MMsINC code: MMs00000912
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1ccc(cc1NN)C(O)=O
InChI:   InChI=1/C7H7ClN2O2/c8-5-2-1-4(7(11)12)3-6(5)10-9/h1-3,10H,9H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -1.78938  SlogP: 1.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00491367  Sterimol/B1: 2.10712  Sterimol/B2: 2.18012  Sterimol/B3: 3.55892
  Sterimol/B4: 5.26168  Sterimol/L: 10.6363 
 
 Surface and Volume Properties
  Accessible surface: 346.509  Positive charged surface: 174.622  Negative charged surface: 171.887  Volume: 154.625
  Hydrophobic surface: 168.207  Hydrophilic surface: 178.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00000913
ACDBLOCKS-ZINC02582494