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ACROSORGANICS-ZINC01760169

 MMsINC code: MMs00011893
Type: Neutral
Formula: C4H8O4
SMILES:   OC(C(O)C=O)CO
InChI:   InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=32.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.98453  SlogP: -2.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151661  Sterimol/B1: 2.7682  Sterimol/B2: 3.09094  Sterimol/B3: 3.15932
  Sterimol/B4: 3.72255  Sterimol/L: 9.62844 
 
 Surface and Volume Properties
  Accessible surface: 279.143  Positive charged surface: 191.51  Negative charged surface: 87.6326  Volume: 105.625
  Hydrophobic surface: 86.1834  Hydrophilic surface: 192.9596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.