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NCID-ZINC01587710

MMsINC code: MMs02243431

Type: Neutral
Formula: C5H5ClO
SMILES:   ClCc1occc1
InChI:   InChI=1/C5H5ClO/c6-4-5-2-1-3-7-5/h1-3H,4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.547 g/mol  logS: -1.87529  SlogP: 2.2848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0823335  Sterimol/B1: 2.22743  Sterimol/B2: 2.96204  Sterimol/B3: 3.48724
  Sterimol/B4: 3.51034  Sterimol/L: 8.72451 
 
 Surface and Volume Properties
  Accessible surface: 275.303  Positive charged surface: 112.243  Negative charged surface: 163.061  Volume: 104.375
  Hydrophobic surface: 181.846  Hydrophilic surface: 93.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.