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CHEMBRIDGE-ZINC02824067

 MMsINC code: MMs00720398
Type: Ionized
Formula: C12H19BrNO+
SMILES:   Brc1ccccc1OCCCC[NH+](C)C
InChI:   InChI=1/C12H18BrNO/c1-14(2)9-5-6-10-15-12-8-4-3-7-11(12)13/h3-4,7-8H,5-6,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.194 g/mol  logS: -2.80269  SlogP: 1.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290248  Sterimol/B1: 2.44718  Sterimol/B2: 2.71626  Sterimol/B3: 3.60495
  Sterimol/B4: 6.49179  Sterimol/L: 16.1304 
 
 Surface and Volume Properties
  Accessible surface: 504.625  Positive charged surface: 346.05  Negative charged surface: 158.575  Volume: 252.25
  Hydrophobic surface: 447.46  Hydrophilic surface: 57.165
 
 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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Parent related molecule:


MMs00720397
CHEMBRIDGE-ZINC02824067