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PUBCHEM-ZINC05663149

 MMsINC code: MMs03339414
Type: Ionized
Formula: C13H10FO4-
SMILES:   Fc1ccc(cc1)\C=C(\C(=C\C(O)=O)\C)/C(=O)[O-]
InChI:   InChI=1/C13H11FO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/p-1/b8-6-,11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.217 g/mol  logS: -3.25718  SlogP: 0.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34045  Sterimol/B1: 2.54514  Sterimol/B2: 2.55554  Sterimol/B3: 6.04808
  Sterimol/B4: 6.663  Sterimol/L: 11.9138 
 
 Surface and Volume Properties
  Accessible surface: 432.733  Positive charged surface: 207.629  Negative charged surface: 225.103  Volume: 223
  Hydrophobic surface: 276.269  Hydrophilic surface: 156.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03339413
PUBCHEM-ZINC05663149