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ACROSORGANICS-ZINC06662113

 MMsINC code: MMs00019085
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(CCCC(O)=O)C
InChI:   InChI=1/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.0659398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.04863  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067293  Sterimol/B1: 2.08808  Sterimol/B2: 2.5509  Sterimol/B3: 3.32185
  Sterimol/B4: 4.99032  Sterimol/L: 12.7641 
 
 Surface and Volume Properties
  Accessible surface: 359.246  Positive charged surface: 235.133  Negative charged surface: 124.113  Volume: 150.625
  Hydrophobic surface: 146.686  Hydrophilic surface: 212.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00019086
ACROSORGANICS-ZINC06662113