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CHEMBRIDGE-ZINC00105552

 MMsINC code: MMs00588417
Type: Neutral
Formula: C14H10BrNO2
SMILES:   Brc1cc2c(noc2-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H10BrNO2/c1-17-11-5-2-9(3-6-11)14-12-8-10(15)4-7-13(12)16-18-14/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.143 g/mol  logS: -5.41386  SlogP: 4.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339327  Sterimol/B1: 2.5658  Sterimol/B2: 3.38108  Sterimol/B3: 4.5506
  Sterimol/B4: 5.24559  Sterimol/L: 14.5923 
 
 Surface and Volume Properties
  Accessible surface: 473.705  Positive charged surface: 223.776  Negative charged surface: 245.854  Volume: 243
  Hydrophobic surface: 425.515  Hydrophilic surface: 48.19
 
 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.