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NCID-ZINC01606248

 MMsINC code: MMs02258264
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C\C(=C(/C(O)=O)\C)\C
InChI:   InChI=1/C7H10O4/c1-4(3-6(8)9)5(2)7(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)/b5-4+

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Potential Energy
Epot(MMFF94)=25.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.31731  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134968  Sterimol/B1: 1.98603  Sterimol/B2: 2.83991  Sterimol/B3: 3.35807
  Sterimol/B4: 5.85557  Sterimol/L: 10.8493 
 
 Surface and Volume Properties
  Accessible surface: 332.61  Positive charged surface: 210.944  Negative charged surface: 121.665  Volume: 144.375
  Hydrophobic surface: 159.656  Hydrophilic surface: 172.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02258265
NCID-ZINC01606248