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PUBCHEM-ZINC05701120

 MMsINC code: MMs03353319
Type: Neutral
Formula: C7H10O5
SMILES:   O(CCOC)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C7H10O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-3H,4-5H2,1H3,(H,8,9)/b3-2+

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Potential Energy
Epot(MMFF94)=12.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: -0.64301  SlogP: -0.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251388  Sterimol/B1: 2.2314  Sterimol/B2: 2.32069  Sterimol/B3: 3.19019
  Sterimol/B4: 4.822  Sterimol/L: 14.2839 
 
 Surface and Volume Properties
  Accessible surface: 397.872  Positive charged surface: 274.888  Negative charged surface: 122.984  Volume: 159.75
  Hydrophobic surface: 240.641  Hydrophilic surface: 157.231
 
 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


MMs03353320
PUBCHEM-ZINC05701120