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PUBCHEM-ZINC06020897

 MMsINC code: MMs03496068
Type: Ionized
Formula: C9H13BrNO+
SMILES:   Brc1ccc(OCC([NH3+])C)cc1
InChI:   InChI=1/C9H12BrNO/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.113 g/mol  logS: -2.51983  SlogP: 1.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989383  Sterimol/B1: 2.36097  Sterimol/B2: 3.49308  Sterimol/B3: 3.82768
  Sterimol/B4: 4.63664  Sterimol/L: 13.4318 
 
 Surface and Volume Properties
  Accessible surface: 416.45  Positive charged surface: 240.873  Negative charged surface: 175.578  Volume: 194.875
  Hydrophobic surface: 332.838  Hydrophilic surface: 83.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03496067
PUBCHEM-ZINC06020897