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CHEMBRIDGE-ZINC02822414

 MMsINC code: MMs00719278
Type: Ionized
Formula: C14H23BrNO2+
SMILES:   Brc1ccc(OCCOCC[NH2+]C(CC)C)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14/h4-7,12,16H,3,8-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.247 g/mol  logS: -3.26703  SlogP: 2.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131709  Sterimol/B1: 2.28216  Sterimol/B2: 3.69115  Sterimol/B3: 5.47027
  Sterimol/B4: 5.92491  Sterimol/L: 16.397 
 
 Surface and Volume Properties
  Accessible surface: 586.427  Positive charged surface: 380.493  Negative charged surface: 205.934  Volume: 292.625
  Hydrophobic surface: 528.674  Hydrophilic surface: 57.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00719277
CHEMBRIDGE-ZINC02822414