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ACROSORGANICS-ZINC03848696

 MMsINC code: MMs00015262
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)C1CCC(CC1)C(O)=O
InChI:   InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-

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Potential Energy
Epot(MMFF94)=1.69576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.0511  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100068  Sterimol/B1: 2.37477  Sterimol/B2: 2.74177  Sterimol/B3: 3.13639
  Sterimol/B4: 4.87437  Sterimol/L: 11.8116 
 
 Surface and Volume Properties
  Accessible surface: 345.217  Positive charged surface: 235.739  Negative charged surface: 109.478  Volume: 157.875
  Hydrophobic surface: 165.401  Hydrophilic surface: 179.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00015263
ACROSORGANICS-ZINC03848696