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NCID-ZINC05842102

 MMsINC code: MMs02505867
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)=67.1545 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: 0.198249  Sterimol/B1: 2.43405  Sterimol/B2: 2.47826  Sterimol/B3: 4.64518
  Sterimol/B4: 6.73476  Sterimol/L: 11.1337 
 
 Surface and Volume Properties
  Accessible surface: 410.524  Positive charged surface: 293.338  Negative charged surface: 117.186  Volume: 193
  Hydrophobic surface: 235.632  Hydrophilic surface: 174.892
 
 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


MMs02505868
NCID-ZINC05842102