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NCID-ZINC05004076

 MMsINC code: MMs02426349
Type: Neutral
Formula: C8H14O4
SMILES:   O1C(CO)C(O)C=CC1OCC
InChI:   InChI=1/C8H14O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,6-10H,2,5H2,1H3/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=27.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.33334  SlogP: -0.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118843  Sterimol/B1: 2.40004  Sterimol/B2: 3.78535  Sterimol/B3: 4.86305
  Sterimol/B4: 4.89697  Sterimol/L: 11.1097 
 
 Surface and Volume Properties
  Accessible surface: 377.319  Positive charged surface: 288.809  Negative charged surface: 88.5104  Volume: 169
  Hydrophobic surface: 221.425  Hydrophilic surface: 155.894
 
 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.