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ACROSORGANICS-ZINC06661686

 MMsINC code: MMs00019002
Type: Neutral
Formula: C12H18O4
SMILES:   OC1C(O)C(=CC=C1CCCCC)C(O)=O
InChI:   InChI=1/C12H18O4/c1-2-3-4-5-8-6-7-9(12(15)16)11(14)10(8)13/h6-7,10-11,13-14H,2-5H2,1H3,(H,15,16)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=29.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.4292  SlogP: 1.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842937  Sterimol/B1: 2.71631  Sterimol/B2: 3.80085  Sterimol/B3: 4.31717
  Sterimol/B4: 4.34693  Sterimol/L: 14.9936 
 
 Surface and Volume Properties
  Accessible surface: 461.719  Positive charged surface: 324.375  Negative charged surface: 137.344  Volume: 225.5
  Hydrophobic surface: 270.884  Hydrophilic surface: 190.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00019003
ACROSORGANICS-ZINC06661686