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ACROSORGANICS-ZINC01757853

 MMsINC code: MMs00011858
Type: Neutral
Formula: C6H12O3
SMILES:   OC(CCCC)C(O)=O
InChI:   InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=9.43306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.94326  SlogP: 0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910898  Sterimol/B1: 2.90779  Sterimol/B2: 3.09582  Sterimol/B3: 3.11259
  Sterimol/B4: 3.67128  Sterimol/L: 11.0978 
 
 Surface and Volume Properties
  Accessible surface: 329.582  Positive charged surface: 227.749  Negative charged surface: 101.833  Volume: 135
  Hydrophobic surface: 168.837  Hydrophilic surface: 160.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00011859
ACROSORGANICS-ZINC01757853