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ENAMINE-ZINC02656420

 MMsINC code: MMs01279245
Type: Neutral
Formula: C13H17ClO4
SMILES:   Clc1cc(cc(OCC)c1OCCCC)C(O)=O
InChI:   InChI=1/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.728 g/mol  logS: -3.56074  SlogP: 3.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408085  Sterimol/B1: 2.7493  Sterimol/B2: 3.19079  Sterimol/B3: 5.12928
  Sterimol/B4: 6.6619  Sterimol/L: 15.1874 
 
 Surface and Volume Properties
  Accessible surface: 526.369  Positive charged surface: 330.966  Negative charged surface: 195.403  Volume: 253.125
  Hydrophobic surface: 372.115  Hydrophilic surface: 154.254
 
 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


MMs01279246
ENAMINE-ZINC02656420