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ACROSORGANICS-ZINC02041175

 MMsINC code: MMs00012752
Type: Neutral
Formula: C3H7ClO2
SMILES:   ClCC(O)CO
InChI:   InChI=1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.54 g/mol  logS: 0.04926  SlogP: -0.4216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212275  Sterimol/B1: 2.5527  Sterimol/B2: 2.70131  Sterimol/B3: 3.17993
  Sterimol/B4: 3.73984  Sterimol/L: 9.33216 
 
 Surface and Volume Properties
  Accessible surface: 264.313  Positive charged surface: 156.059  Negative charged surface: 108.254  Volume: 95.375
  Hydrophobic surface: 98.5286  Hydrophilic surface: 165.7844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.