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PUBCHEM-ZINC05752176

 MMsINC code: MMs03371409
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1C(CC1C)C(O)=O
InChI:   InChI=1/C7H10O4/c1-3-2-4(6(8)9)5(3)7(10)11/h3-5H,2H2,1H3,(H,8,9)(H,10,11)/t3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=1.62159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.16278  SlogP: 0.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219424  Sterimol/B1: 2.58429  Sterimol/B2: 2.66026  Sterimol/B3: 3.49615
  Sterimol/B4: 6.11986  Sterimol/L: 9.70417 
 
 Surface and Volume Properties
  Accessible surface: 332.985  Positive charged surface: 140.189  Negative charged surface: 113.119  Volume: 144.125
  Hydrophobic surface: 132.833  Hydrophilic surface: 200.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03371410
PUBCHEM-ZINC05752176