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PEAKDALE-ZINC01497348

 MMsINC code: MMs02610341
Type: Neutral
Formula: C12H11BrN2O3
SMILES:   Brc1cnc(Oc2c(OC)cccc2OC)nc1
InChI:   InChI=1/C12H11BrN2O3/c1-16-9-4-3-5-10(17-2)11(9)18-12-14-6-8(13)7-15-12/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.135 g/mol  logS: -3.86334  SlogP: 3.0486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133315  Sterimol/B1: 2.35394  Sterimol/B2: 2.963  Sterimol/B3: 4.16294
  Sterimol/B4: 9.50563  Sterimol/L: 13.2025 
 
 Surface and Volume Properties
  Accessible surface: 499.9  Positive charged surface: 322.894  Negative charged surface: 177.006  Volume: 244.5
  Hydrophobic surface: 463.189  Hydrophilic surface: 36.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.