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PUBCHEM-ZINC05581879

 MMsINC code: MMs03313593
Type: Neutral
Formula: C8H9ClO3
SMILES:   ClCC1OC(OC1)c1occc1
InChI:   InChI=1/C8H9ClO3/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,6,8H,4-5H2/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.61 g/mol  logS: -2.19014  SlogP: 2.0279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069472  Sterimol/B1: 2.90148  Sterimol/B2: 3.18919  Sterimol/B3: 3.42785
  Sterimol/B4: 4.54112  Sterimol/L: 11.6325 
 
 Surface and Volume Properties
  Accessible surface: 376.274  Positive charged surface: 197.718  Negative charged surface: 178.557  Volume: 162.25
  Hydrophobic surface: 275.291  Hydrophilic surface: 100.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.