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NCID-ZINC01657582

 MMsINC code: MMs02295644
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)=30.4769 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: 0.119032  Sterimol/B1: 3.02295  Sterimol/B2: 3.0326  Sterimol/B3: 4.31085
  Sterimol/B4: 4.5169  Sterimol/L: 11.1183 
 
 Surface and Volume Properties
  Accessible surface: 372.047  Positive charged surface: 251.811  Negative charged surface: 120.236  Volume: 162.75
  Hydrophobic surface: 220.602  Hydrophilic surface: 151.445
 
 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.