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PUBCHEM-ZINC06020437

 MMsINC code: MMs03495517
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)\C=C\C(CC\C=C\C(O)=O)C
InChI:   InChI=1/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8H,2,4H2,1H3,(H,11,12)(H,13,14)/b5-3+,7-6+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=9.73976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.01504  SlogP: 1.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688753  Sterimol/B1: 1.969  Sterimol/B2: 2.89053  Sterimol/B3: 3.22967
  Sterimol/B4: 6.04029  Sterimol/L: 15.0318 
 
 Surface and Volume Properties
  Accessible surface: 433.379  Positive charged surface: 257.561  Negative charged surface: 175.819  Volume: 196.375
  Hydrophobic surface: 195.334  Hydrophilic surface: 238.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03495518
PUBCHEM-ZINC06020437