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PUBCHEM-ZINC01529584

 MMsINC code: MMs02812939
Type: Neutral
Formula: C7H8O5
SMILES:   OC(=O)CC\C=C/C(=O)C(O)=O
InChI:   InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-

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Potential Energy
Epot(MMFF94)=43.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.18323  SlogP: 0.0611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054392  Sterimol/B1: 2.53776  Sterimol/B2: 3.39281  Sterimol/B3: 3.65529
  Sterimol/B4: 3.69739  Sterimol/L: 12.1652 
 
 Surface and Volume Properties
  Accessible surface: 358.413  Positive charged surface: 204.086  Negative charged surface: 154.327  Volume: 147.25
  Hydrophobic surface: 113.128  Hydrophilic surface: 245.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02812940
PUBCHEM-ZINC01529584