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NCID-ZINC01717567

 MMsINC code: MMs02342975
Type: Neutral
Formula: C10H8BrNO
SMILES:   Brc1cc(OC)cc2c1nccc2
InChI:   InChI=1/C10H8BrNO/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.084 g/mol  logS: -3.11419  SlogP: 3.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101246  Sterimol/B1: 2.37494  Sterimol/B2: 2.37516  Sterimol/B3: 3.52861
  Sterimol/B4: 5.94514  Sterimol/L: 11.9462 
 
 Surface and Volume Properties
  Accessible surface: 386.864  Positive charged surface: 215.701  Negative charged surface: 165.627  Volume: 186
  Hydrophobic surface: 364.868  Hydrophilic surface: 21.996
 
 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.