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NCID-ZINC01586632

 MMsINC code: MMs02242690
Type: Neutral
Formula: C11H13ClO3
SMILES:   ClCCOC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C11H13ClO3/c1-2-14-10-5-3-9(4-6-10)11(13)15-8-7-12/h3-6H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.675 g/mol  logS: -2.90948  SlogP: 2.4809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196877  Sterimol/B1: 2.44332  Sterimol/B2: 3.45759  Sterimol/B3: 3.58835
  Sterimol/B4: 5.1585  Sterimol/L: 15.0862 
 
 Surface and Volume Properties
  Accessible surface: 462.409  Positive charged surface: 277.235  Negative charged surface: 185.173  Volume: 214.625
  Hydrophobic surface: 328.14  Hydrophilic surface: 134.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.