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PUBCHEM-ZINC06467887

 MMsINC code: MMs03749571
Type: Neutral
Formula: C9H12O4
SMILES:   OC1C(=CC=CC1O)C(C(O)=O)C
InChI:   InChI=1/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=43.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.43506  SlogP: -0.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301063  Sterimol/B1: 2.23774  Sterimol/B2: 3.56708  Sterimol/B3: 3.99832
  Sterimol/B4: 5.07502  Sterimol/L: 10.751 
 
 Surface and Volume Properties
  Accessible surface: 362.36  Positive charged surface: 245.829  Negative charged surface: 116.531  Volume: 172.375
  Hydrophobic surface: 173.232  Hydrophilic surface: 189.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03749572
PUBCHEM-ZINC06467887