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PUBCHEM-ZINC00343450

 MMsINC code: MMs02659708
Type: Neutral
Formula: C9H12BrNO2
SMILES:   Brc1c(OCC)ccnc1OCC
InChI:   InChI=1/C9H12BrNO2/c1-3-12-7-5-6-11-9(8(7)10)13-4-2/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.104 g/mol  logS: -2.28357  SlogP: 2.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210977  Sterimol/B1: 2.37645  Sterimol/B2: 2.37655  Sterimol/B3: 3.90919
  Sterimol/B4: 5.44014  Sterimol/L: 14.3709 
 
 Surface and Volume Properties
  Accessible surface: 431.403  Positive charged surface: 281.976  Negative charged surface: 149.428  Volume: 199.875
  Hydrophobic surface: 368.252  Hydrophilic surface: 63.151
 
 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.