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PUBCHEM-ZINC02035650

 MMsINC code: MMs02861124
Type: Neutral
Formula: C5H7FO4
SMILES:   FC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C5H7FO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=4.77337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.105 g/mol  logS: 0.0104  SlogP: 0.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726607  Sterimol/B1: 2.53423  Sterimol/B2: 2.71312  Sterimol/B3: 2.97322
  Sterimol/B4: 3.16871  Sterimol/L: 11.3468 
 
 Surface and Volume Properties
  Accessible surface: 310.679  Positive charged surface: 172.523  Negative charged surface: 138.156  Volume: 118.625
  Hydrophobic surface: 81.8497  Hydrophilic surface: 228.8293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02861125
PUBCHEM-ZINC02035650