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CHEMBRIDGE-ZINC04988243

 MMsINC code: MMs00820646
Type: Ionized
Formula: C14H21BrNO2+
SMILES:   Brc1cc(C[NH+]2CC(CCC2)C)c(O)c(OC)c1
InChI:   InChI=1/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)7-13(18-2)14(11)17/h6-7,10,17H,3-5,8-9H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.231 g/mol  logS: -2.96668  SlogP: 2.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114737  Sterimol/B1: 2.57207  Sterimol/B2: 4.20998  Sterimol/B3: 5.52199
  Sterimol/B4: 5.96582  Sterimol/L: 13.7588 
 
 Surface and Volume Properties
  Accessible surface: 517.254  Positive charged surface: 359.646  Negative charged surface: 157.608  Volume: 278.25
  Hydrophobic surface: 459.491  Hydrophilic surface: 57.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00820645
CHEMBRIDGE-ZINC04988243