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NCID-ZINC05812254

 MMsINC code: MMs02501422
Type: Neutral
Formula: C7H12O4
SMILES:   O1C(CO)C(O)C=CC1OC
InChI:   InChI=1/C7H12O4/c1-10-7-3-2-5(9)6(4-8)11-7/h2-3,5-9H,4H2,1H3/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=29.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.00613  SlogP: -0.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913  Sterimol/B1: 2.61574  Sterimol/B2: 3.06068  Sterimol/B3: 4.40282
  Sterimol/B4: 5.04713  Sterimol/L: 10.3372 
 
 Surface and Volume Properties
  Accessible surface: 351.689  Positive charged surface: 275.504  Negative charged surface: 76.1855  Volume: 150.625
  Hydrophobic surface: 211.43  Hydrophilic surface: 140.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.