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PUBCHEM-ZINC05178795

 MMsINC code: MMs03221021
Type: Neutral
Formula: C7H10O5
SMILES:   O(CCCO)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3,8H,1,4-5H2,(H,9,10)/b3-2+

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Potential Energy
Epot(MMFF94)=2.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: -0.4996  SlogP: -0.4472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163041  Sterimol/B1: 2.37492  Sterimol/B2: 2.37578  Sterimol/B3: 2.66159
  Sterimol/B4: 3.91577  Sterimol/L: 15.1766 
 
 Surface and Volume Properties
  Accessible surface: 385.026  Positive charged surface: 242.793  Negative charged surface: 142.234  Volume: 155.125
  Hydrophobic surface: 185.071  Hydrophilic surface: 199.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03221022
PUBCHEM-ZINC05178795