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NCID-ZINC05063376

 MMsINC code: MMs02435090
Type: Neutral
Formula: C9H14O7
SMILES:   O1COC2C(OCOC2CO)C1C(OC)=O
InChI:   InChI=1/C9H14O7/c1-12-9(11)8-7-6(14-4-16-8)5(2-10)13-3-15-7/h5-8,10H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=58.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.204 g/mol  logS: -0.07541  SlogP: -1.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1532  Sterimol/B1: 2.87281  Sterimol/B2: 3.19811  Sterimol/B3: 3.46545
  Sterimol/B4: 6.28783  Sterimol/L: 12.02 
 
 Surface and Volume Properties
  Accessible surface: 412.646  Positive charged surface: 332.007  Negative charged surface: 80.6391  Volume: 196.875
  Hydrophobic surface: 244.591  Hydrophilic surface: 168.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.