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ENAMINE-ZINC06345128

 MMsINC code: MMs01662023
Type: Neutral
Formula: C18H12FNO2
SMILES:   Fc1cc(ccc1)\C=C\c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C18H12FNO2/c19-13-5-3-4-12(10-13)8-9-14-11-16(18(21)22)15-6-1-2-7-17(15)20-14/h1-11H,(H,21,22)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.297 g/mol  logS: -4.638  SlogP: 4.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.0742e-05  Sterimol/B1: 2.10191  Sterimol/B2: 2.11119  Sterimol/B3: 3.55808
  Sterimol/B4: 7.37449  Sterimol/L: 16.114 
 
 Surface and Volume Properties
  Accessible surface: 522.189  Positive charged surface: 254.832  Negative charged surface: 261.821  Volume: 273.125
  Hydrophobic surface: 415.26  Hydrophilic surface: 106.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01662024
ENAMINE-ZINC06345128