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ACROSORGANICS-ZINC04262128

 MMsINC code: MMs00017260
Type: Neutral
Formula: C4H6O3
SMILES:   O1CCC(O)C1=O
InChI:   InChI=1/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=21.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: -0.14678  SlogP: -0.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283051  Sterimol/B1: 2.36706  Sterimol/B2: 2.50586  Sterimol/B3: 2.96236
  Sterimol/B4: 4.62964  Sterimol/L: 7.401 
 
 Surface and Volume Properties
  Accessible surface: 248.936  Positive charged surface: 166.458  Negative charged surface: 82.4783  Volume: 88.5
  Hydrophobic surface: 126.936  Hydrophilic surface: 122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.