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NCID-ZINC05808006

 MMsINC code: MMs02498100
Type: Neutral
Formula: C10H9FO
SMILES:   Fc1ccc(cc1)\C=C(/C=O)\C
InChI:   InChI=1/C10H9FO/c1-8(7-12)6-9-2-4-10(11)5-3-9/h2-7H,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.179 g/mol  logS: -2.20874  SlogP: 2.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522363  Sterimol/B1: 2.10488  Sterimol/B2: 2.56701  Sterimol/B3: 3.18998
  Sterimol/B4: 5.1055  Sterimol/L: 11.7906 
 
 Surface and Volume Properties
  Accessible surface: 349.71  Positive charged surface: 183.541  Negative charged surface: 166.169  Volume: 161.125
  Hydrophobic surface: 288.017  Hydrophilic surface: 61.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.