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NCID-ZINC05808005

 MMsINC code: MMs02498098
Type: Neutral
Formula: C10H9FO2
SMILES:   Fc1ccc(cc1)\C=C(/C(O)=O)\C
InChI:   InChI=1/C10H9FO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.178 g/mol  logS: -2.17203  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431024  Sterimol/B1: 2.10766  Sterimol/B2: 2.51515  Sterimol/B3: 3.20258
  Sterimol/B4: 5.13484  Sterimol/L: 12.386 
 
 Surface and Volume Properties
  Accessible surface: 362.743  Positive charged surface: 182.977  Negative charged surface: 179.766  Volume: 167.375
  Hydrophobic surface: 267.284  Hydrophilic surface: 95.459
 
 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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Ions/Tautomers related molecules


MMs02498099
NCID-ZINC05808005