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ENAMINE-ZINC04205113

 MMsINC code: MMs01533531
Type: Neutral
Formula: C9H7ClO4
SMILES:   Clc1cc(cc2OCCOc12)C(O)=O
InChI:   InChI=1/C9H7ClO4/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.604 g/mol  logS: -2.33817  SlogP: 1.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285048  Sterimol/B1: 2.57042  Sterimol/B2: 2.83849  Sterimol/B3: 2.95752
  Sterimol/B4: 6.49115  Sterimol/L: 11.9796 
 
 Surface and Volume Properties
  Accessible surface: 375.275  Positive charged surface: 215.694  Negative charged surface: 159.581  Volume: 172.5
  Hydrophobic surface: 263.431  Hydrophilic surface: 111.844
 
 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


MMs01533532
ENAMINE-ZINC04205113