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PUBCHEM-ZINC03750729

 MMsINC code: MMs03069956
Type: Neutral
Formula: C10H11ClO3
SMILES:   Clc1cc(ccc1OCC)CC(O)=O
InChI:   InChI=1/C10H11ClO3/c1-2-14-9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.648 g/mol  logS: -2.52763  SlogP: 2.36577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561644  Sterimol/B1: 3.09142  Sterimol/B2: 3.12238  Sterimol/B3: 3.35773
  Sterimol/B4: 5.31217  Sterimol/L: 13.6992 
 
 Surface and Volume Properties
  Accessible surface: 419.962  Positive charged surface: 241.483  Negative charged surface: 178.478  Volume: 192.25
  Hydrophobic surface: 299.874  Hydrophilic surface: 120.088
 
 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


MMs03069957
PUBCHEM-ZINC03750729