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NCID-ZINC01710250

 MMsINC code: MMs02337425
Type: Neutral
Formula: C9H14O6
SMILES:   O1C(CC(O)CC1C(OC)=O)C(OC)=O
InChI:   InChI=1/C9H14O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h5-7,10H,3-4H2,1-2H3/t5-,6-,7+

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Potential Energy
Epot(MMFF94)=48.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -0.89936  SlogP: -0.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553741  Sterimol/B1: 2.63322  Sterimol/B2: 2.72351  Sterimol/B3: 3.09611
  Sterimol/B4: 6.45436  Sterimol/L: 14.318 
 
 Surface and Volume Properties
  Accessible surface: 431.866  Positive charged surface: 337.572  Negative charged surface: 94.2936  Volume: 194.625
  Hydrophobic surface: 296.186  Hydrophilic surface: 135.68
 
 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.