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PUBCHEM-ZINC06442711

 MMsINC code: MMs03732723
Type: Neutral
Formula: C9H12O4
SMILES:   o1cccc1COC(C(OC)=O)C
InChI:   InChI=1/C9H12O4/c1-7(9(10)11-2)13-6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.98803  SlogP: 1.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665546  Sterimol/B1: 2.21027  Sterimol/B2: 2.75276  Sterimol/B3: 3.52865
  Sterimol/B4: 5.70609  Sterimol/L: 13.5807 
 
 Surface and Volume Properties
  Accessible surface: 415.146  Positive charged surface: 261.879  Negative charged surface: 153.267  Volume: 177.5
  Hydrophobic surface: 329.218  Hydrophilic surface: 85.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.