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NCID-ZINC05052781

 MMsINC code: MMs02434134
Type: Neutral
Formula: C9H12O4
SMILES:   O1C(C2=CC(O)C(OC2=O)C)C1C
InChI:   InChI=1/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.40632  SlogP: 0.0063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116958  Sterimol/B1: 2.54118  Sterimol/B2: 2.99583  Sterimol/B3: 3.39855
  Sterimol/B4: 4.87395  Sterimol/L: 10.8044 
 
 Surface and Volume Properties
  Accessible surface: 363.765  Positive charged surface: 236.784  Negative charged surface: 126.981  Volume: 172.25
  Hydrophobic surface: 228.9  Hydrophilic surface: 134.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.