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PUBCHEM-ZINC06442107

 MMsINC code: MMs03731976
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(CCC1=O)(C(OC)=O)C
InChI:   InChI=1/C7H10O4/c1-7(6(9)10-2)4-3-5(8)11-7/h3-4H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.96662  SlogP: 0.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205299  Sterimol/B1: 1.969  Sterimol/B2: 3.30078  Sterimol/B3: 3.84901
  Sterimol/B4: 5.5247  Sterimol/L: 10.2571 
 
 Surface and Volume Properties
  Accessible surface: 342.362  Positive charged surface: 228.292  Negative charged surface: 114.069  Volume: 144.625
  Hydrophobic surface: 226.747  Hydrophilic surface: 115.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.