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SIAL-ZINC05260871

 MMsINC code: MMs03927015
Type: Neutral
Formula: C8H10O4
SMILES:   O(\C(=C/C(O)=O)\C(=O)C(C)=C)C
InChI:   InChI=1/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4+

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Potential Energy
Epot(MMFF94)=45.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.02314  SlogP: 0.7465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994697  Sterimol/B1: 2.12367  Sterimol/B2: 3.48053  Sterimol/B3: 3.94907
  Sterimol/B4: 5.37436  Sterimol/L: 10.3753 
 
 Surface and Volume Properties
  Accessible surface: 363.433  Positive charged surface: 223.985  Negative charged surface: 139.449  Volume: 159.125
  Hydrophobic surface: 207.053  Hydrophilic surface: 156.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03927016
SIAL-ZINC05260871