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ACROSORGANICS-ZINC04262124

 MMsINC code: MMs00017255
Type: Neutral
Formula: C9H12O4
SMILES:   OC1C(O)C(=CC=C1CC)C(O)=O
InChI:   InChI=1/C9H12O4/c1-2-5-3-4-6(9(12)13)8(11)7(5)10/h3-4,7-8,10-11H,2H2,1H3,(H,12,13)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=32.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.88354  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148198  Sterimol/B1: 2.17462  Sterimol/B2: 3.92109  Sterimol/B3: 4.18596
  Sterimol/B4: 4.74452  Sterimol/L: 11.7904 
 
 Surface and Volume Properties
  Accessible surface: 370.427  Positive charged surface: 243.417  Negative charged surface: 127.009  Volume: 171.25
  Hydrophobic surface: 176.977  Hydrophilic surface: 193.45
 
 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


MMs00017256
ACROSORGANICS-ZINC04262124