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ACROSORGANICS-ZINC02382894

 MMsINC code: MMs00013449
Type: Neutral
Formula: C4H8O3
SMILES:   O(C(C(O)=O)C)C
InChI:   InChI=1/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=18.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: -0.05623  SlogP: 0.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131569  Sterimol/B1: 1.99757  Sterimol/B2: 2.64694  Sterimol/B3: 2.85662
  Sterimol/B4: 4.76962  Sterimol/L: 9.09158 
 
 Surface and Volume Properties
  Accessible surface: 274.315  Positive charged surface: 195.911  Negative charged surface: 78.4038  Volume: 100.375
  Hydrophobic surface: 150.107  Hydrophilic surface: 124.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00013450
ACROSORGANICS-ZINC02382894