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NCID-ZINC01683282

 MMsINC code: MMs02316887
Type: Neutral
Formula: C5H4ClNO
SMILES:   ClC(=O)c1[nH]ccc1
InChI:   InChI=1/C5H4ClNO/c6-5(8)4-2-1-3-7-4/h1-3,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.546 g/mol  logS: -1.10717  SlogP: 1.3937  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.40621e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 3.10433
  Sterimol/B4: 3.85555  Sterimol/L: 9.04051 
 
 Surface and Volume Properties
  Accessible surface: 277.995  Positive charged surface: 99.4383  Negative charged surface: 178.557  Volume: 111.5
  Hydrophobic surface: 110.452  Hydrophilic surface: 167.543
 
 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.