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CHEMBRIDGE-ZINC02885603

 MMsINC code: MMs00735694
Type: Ionized
Formula: C16H25BrNO2+
SMILES:   Brc1ccccc1OCCCCCC[NH+]1CCOCC1
InChI:   InChI=1/C16H24BrNO2/c17-15-7-3-4-8-16(15)20-12-6-2-1-5-9-18-10-13-19-14-11-18/h3-4,7-8H,1-2,5-6,9-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.285 g/mol  logS: -3.49771  SlogP: 2.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213071  Sterimol/B1: 2.5316  Sterimol/B2: 2.78655  Sterimol/B3: 3.65741
  Sterimol/B4: 6.6844  Sterimol/L: 19.8826 
 
 Surface and Volume Properties
  Accessible surface: 611.687  Positive charged surface: 430.733  Negative charged surface: 180.955  Volume: 319.625
  Hydrophobic surface: 572.229  Hydrophilic surface: 39.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00735693
CHEMBRIDGE-ZINC02885603