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ENAMINE-ZINC03315228

 MMsINC code: MMs01366477
Type: Tautomer
Formula: C10H9FO2
SMILES:   Fc1ccc(cc1)/C(/O)=C/C(=O)C
InChI:   InChI=1/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-6,13H,1H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.178 g/mol  logS: -2.17203  SlogP: 2.3136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00885086  Sterimol/B1: 2.3748  Sterimol/B2: 2.3753  Sterimol/B3: 3.54811
  Sterimol/B4: 4.53482  Sterimol/L: 12.6956 
 
 Surface and Volume Properties
  Accessible surface: 366.936  Positive charged surface: 184.989  Negative charged surface: 181.946  Volume: 167.25
  Hydrophobic surface: 300.501  Hydrophilic surface: 66.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01366475
ENAMINE-ZINC03315228