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CHEMBRIDGE-ZINC04820003

 MMsINC code: MMs00791959
Type: Neutral
Formula: C18H18FNO
SMILES:   Fc1ccc(cc1)CN\C(=C/C(=O)c1ccc(cc1)C)\C
InChI:   InChI=1/C18H18FNO/c1-13-3-7-16(8-4-13)18(21)11-14(2)20-12-15-5-9-17(19)10-6-15/h3-11,20H,12H2,1-2H3/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.346 g/mol  logS: -4.57226  SlogP: 4.27682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461036  Sterimol/B1: 3.59906  Sterimol/B2: 3.76435  Sterimol/B3: 3.7724
  Sterimol/B4: 6.59337  Sterimol/L: 16.297 
 
 Surface and Volume Properties
  Accessible surface: 554.365  Positive charged surface: 305.661  Negative charged surface: 248.704  Volume: 285.5
  Hydrophobic surface: 521.615  Hydrophilic surface: 32.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00791960
CHEMBRIDGE-ZINC04820003