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CHEMBLOCK-ZINC01440581

 MMsINC code: MMs00526479
Type: Neutral
Formula: C9H9Br2NO
SMILES:   Brc1cc(Br)c2c(NCCC2)c1O
InChI:   InChI=1/C9H9Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h4,12-13H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.985 g/mol  logS: -3.38581  SlogP: 3.27527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722853  Sterimol/B1: 2.82777  Sterimol/B2: 3.07179  Sterimol/B3: 4.4322
  Sterimol/B4: 5.38837  Sterimol/L: 11.4939 
 
 Surface and Volume Properties
  Accessible surface: 401.85  Positive charged surface: 186.276  Negative charged surface: 215.574  Volume: 203
  Hydrophobic surface: 332.908  Hydrophilic surface: 68.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.