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NCID-ZINC05842114

 MMsINC code: MMs02505874
Type: Ionized
Formula: C9H13O6-
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)/p-1/t4-,5+,6+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.197 g/mol  logS: -1.30618  SlogP: -1.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228142  Sterimol/B1: 2.46464  Sterimol/B2: 3.68299  Sterimol/B3: 4.60571
  Sterimol/B4: 5.39006  Sterimol/L: 10.6805 
 
 Surface and Volume Properties
  Accessible surface: 405.301  Positive charged surface: 262.18  Negative charged surface: 143.121  Volume: 187.75
  Hydrophobic surface: 237.079  Hydrophilic surface: 168.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02505873
NCID-ZINC05842114