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SIAL-ZINC02555632

 MMsINC code: MMs03914489
Type: Ionized
Formula: C9H13O6-
SMILES:   O(C(CC(=O)[O-])CC(OCC)=O)C(=O)C
InChI:   InChI=1/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.81904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.197 g/mol  logS: -0.76158  SlogP: -0.9887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950915  Sterimol/B1: 3.25943  Sterimol/B2: 3.70149  Sterimol/B3: 4.60924
  Sterimol/B4: 5.34014  Sterimol/L: 12.3113 
 
 Surface and Volume Properties
  Accessible surface: 440.292  Positive charged surface: 266.545  Negative charged surface: 173.747  Volume: 193.625
  Hydrophobic surface: 260.517  Hydrophilic surface: 179.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03914488
SIAL-ZINC02555632