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NCID-ZINC01599239

 MMsINC code: MMs02252600
Type: Neutral
Formula: C9H14O6
SMILES:   O(C(C(OC)=O)C)C(=O)C(OC(=O)C)C
InChI:   InChI=1/C9H14O6/c1-5(8(11)13-4)15-9(12)6(2)14-7(3)10/h5-6H,1-4H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=32.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -1.47683  SlogP: 0.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839856  Sterimol/B1: 2.14321  Sterimol/B2: 2.30368  Sterimol/B3: 4.51985
  Sterimol/B4: 5.12909  Sterimol/L: 15.1711 
 
 Surface and Volume Properties
  Accessible surface: 456.934  Positive charged surface: 303.284  Negative charged surface: 153.65  Volume: 200.25
  Hydrophobic surface: 301.502  Hydrophilic surface: 155.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.