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NCID-ZINC01657583

 MMsINC code: MMs02295645
Type: Neutral
Formula: C8H12O4
SMILES:   O1C(CO)C(=O)C=CC1OCC
InChI:   InChI=1/C8H12O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=23.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.86723  SlogP: -0.1346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756384  Sterimol/B1: 2.56533  Sterimol/B2: 3.41348  Sterimol/B3: 4.15661
  Sterimol/B4: 5.27197  Sterimol/L: 11.0631 
 
 Surface and Volume Properties
  Accessible surface: 377.44  Positive charged surface: 261.98  Negative charged surface: 115.46  Volume: 163.625
  Hydrophobic surface: 234.908  Hydrophilic surface: 142.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.