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NCID-ZINC05842112

 MMsINC code: MMs02505871
Type: Neutral
Formula: C9H14O6
SMILES:   O1C(C2OC(OC2C1OC)(C)C)C(O)=O
InChI:   InChI=1/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5-,6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=63.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.205 g/mol  logS: -1.04573  SlogP: -0.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27893  Sterimol/B1: 2.55677  Sterimol/B2: 2.57407  Sterimol/B3: 4.75072
  Sterimol/B4: 6.78597  Sterimol/L: 10.7468 
 
 Surface and Volume Properties
  Accessible surface: 410.799  Positive charged surface: 302.883  Negative charged surface: 107.916  Volume: 192.625
  Hydrophobic surface: 250.133  Hydrophilic surface: 160.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02505872
NCID-ZINC05842112