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MAYBRIDGE-ZINC04301770

 MMsINC code: MMs02164415
Type: Tautomer
Formula: C12H13FO3
SMILES:   Fc1ccc(cc1)/C(/O)=C\C(=O)CCCO
InChI:   InChI=1/C12H13FO3/c13-10-5-3-9(4-6-10)12(16)8-11(15)2-1-7-14/h3-6,8,14,16H,1-2,7H2/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.231 g/mol  logS: -2.04582  SlogP: 2.0662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862848  Sterimol/B1: 2.29352  Sterimol/B2: 4.2079  Sterimol/B3: 4.36145
  Sterimol/B4: 5.52128  Sterimol/L: 12.8991 
 
 Surface and Volume Properties
  Accessible surface: 442.97  Positive charged surface: 282.045  Negative charged surface: 160.925  Volume: 206.25
  Hydrophobic surface: 332.402  Hydrophilic surface: 110.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02164413
MAYBRIDGE-ZINC04301770