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NCID-ZINC01601872

 MMsINC code: MMs02254728
Type: Neutral
Formula: C10H9ClO4
SMILES:   Clc1cc(C(=O)C)c(OCC(O)=O)cc1
InChI:   InChI=1/C10H9ClO4/c1-6(12)8-4-7(11)2-3-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.631 g/mol  logS: -2.47766  SlogP: 2.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182614  Sterimol/B1: 2.37444  Sterimol/B2: 2.37712  Sterimol/B3: 2.57
  Sterimol/B4: 7.412  Sterimol/L: 12.4769 
 
 Surface and Volume Properties
  Accessible surface: 414.618  Positive charged surface: 207.636  Negative charged surface: 206.982  Volume: 195
  Hydrophobic surface: 280.582  Hydrophilic surface: 134.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02254729
NCID-ZINC01601872