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ACROSORGANICS-ZINC04521480

 MMsINC code: MMs00018318
Type: Neutral
Formula: C4H6O4
SMILES:   O1CC(O)C(O)C1=O
InChI:   InChI=1/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.088 g/mol  logS: 0.25753  SlogP: -1.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251412  Sterimol/B1: 2.32345  Sterimol/B2: 2.34269  Sterimol/B3: 3.23391
  Sterimol/B4: 4.21051  Sterimol/L: 7.58623 
 
 Surface and Volume Properties
  Accessible surface: 264.643  Positive charged surface: 176.517  Negative charged surface: 88.1266  Volume: 96.625
  Hydrophobic surface: 92.5334  Hydrophilic surface: 172.1096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.