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NCID-ZINC01732199

MMsINC code: MMs02354961

Type: Neutral
Formula: C8H6ClIO3
SMILES:   Ic1cc(Cl)ccc1OCC(O)=O
InChI:   InChI=1/C8H6ClIO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.49 g/mol  logS: -3.15691  SlogP: 2.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110595  Sterimol/B1: 2.37464  Sterimol/B2: 2.37546  Sterimol/B3: 2.52855
  Sterimol/B4: 7.06576  Sterimol/L: 13.2962 
 
 Surface and Volume Properties
  Accessible surface: 404.681  Positive charged surface: 148.867  Negative charged surface: 255.813  Volume: 187.375
  Hydrophobic surface: 301.689  Hydrophilic surface: 102.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02354962
NCID-ZINC01732199