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PUBCHEM-ZINC04978663

 MMsINC code: MMs03187390
Type: Neutral
Formula: C9H14O4
SMILES:   O1C2C(OC1(C)C)C=CC(O)C2O
InChI:   InChI=1/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,10-11H,1-2H3/t5-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.98462  SlogP: -0.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241549  Sterimol/B1: 2.49535  Sterimol/B2: 2.49928  Sterimol/B3: 4.9881
  Sterimol/B4: 5.23985  Sterimol/L: 10.5971 
 
 Surface and Volume Properties
  Accessible surface: 365.73  Positive charged surface: 256.803  Negative charged surface: 108.927  Volume: 172.125
  Hydrophobic surface: 193.872  Hydrophilic surface: 171.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.