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KEYORGANICS-ZINC02169096

 MMsINC code: MMs02109931
Type: Neutral
Formula: C14H15FO4
SMILES:   Fc1ccc(cc1)C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C14H15FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.268 g/mol  logS: -3.63959  SlogP: 2.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534505  Sterimol/B1: 3.0204  Sterimol/B2: 3.08342  Sterimol/B3: 3.74916
  Sterimol/B4: 6.66564  Sterimol/L: 14.7586 
 
 Surface and Volume Properties
  Accessible surface: 497.6  Positive charged surface: 315.752  Negative charged surface: 181.848  Volume: 251.75
  Hydrophobic surface: 400.452  Hydrophilic surface: 97.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.