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CHEMBRIDGE-ZINC02845236

 MMsINC code: MMs00725466
Type: Ionized
Formula: C14H21BrNO+
SMILES:   Brc1cc(OCCC[NH2+]C2CCCC2)ccc1
InChI:   InChI=1/C14H20BrNO/c15-12-5-3-8-14(11-12)17-10-4-9-16-13-6-1-2-7-13/h3,5,8,11,13,16H,1-2,4,6-7,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.232 g/mol  logS: -3.42589  SlogP: 2.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274956  Sterimol/B1: 2.84665  Sterimol/B2: 2.89525  Sterimol/B3: 3.19518
  Sterimol/B4: 6.21697  Sterimol/L: 17.2828 
 
 Surface and Volume Properties
  Accessible surface: 540.807  Positive charged surface: 349.235  Negative charged surface: 191.572  Volume: 274.625
  Hydrophobic surface: 512.063  Hydrophilic surface: 28.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00725465
CHEMBRIDGE-ZINC02845236