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OTAVA-ZINC01916651

 MMsINC code: MMs02566679
Type: Neutral
Formula: C18H16BrNO2
SMILES:   Brc1cc/2c(OC(=C\C\2=N/CCOC)c2ccccc2)cc1
InChI:   InChI=1/C18H16BrNO2/c1-21-10-9-20-16-12-18(13-5-3-2-4-6-13)22-17-8-7-14(19)11-15(16)17/h2-8,11-12H,9-10H2,1H3/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.235 g/mol  logS: -5.87629  SlogP: 4.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951881  Sterimol/B1: 2.43942  Sterimol/B2: 2.5166  Sterimol/B3: 5.6825
  Sterimol/B4: 10.4109  Sterimol/L: 13.6607 
 
 Surface and Volume Properties
  Accessible surface: 584.179  Positive charged surface: 340.756  Negative charged surface: 243.423  Volume: 311.25
  Hydrophobic surface: 572.821  Hydrophilic surface: 11.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.