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CHEMBRIDGE-ZINC00121111

 MMsINC code: MMs00589394
Type: Neutral
Formula: C14H13BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C14H13BrN2O3/c1-19-11-3-4-12(13(6-11)20-2)17-14(18)9-5-10(15)8-16-7-9/h3-8H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.173 g/mol  logS: -3.28788  SlogP: 3.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167714  Sterimol/B1: 2.38872  Sterimol/B2: 2.45817  Sterimol/B3: 2.97061
  Sterimol/B4: 7.98006  Sterimol/L: 16.4743 
 
 Surface and Volume Properties
  Accessible surface: 531.255  Positive charged surface: 336.616  Negative charged surface: 194.639  Volume: 272.125
  Hydrophobic surface: 464.651  Hydrophilic surface: 66.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.