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ENAMINE-ZINC04949299

 MMsINC code: MMs01569450
Type: Ionized
Formula: C11H17BrNO+
SMILES:   Brc1ccc(cc1)C(O)(C[NH+](C)C)C
InChI:   InChI=1/C11H16BrNO/c1-11(14,8-13(2)3)9-4-6-10(12)7-5-9/h4-7,14H,8H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.167 g/mol  logS: -2.447  SlogP: 1.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106549  Sterimol/B1: 2.32364  Sterimol/B2: 2.3986  Sterimol/B3: 4.71488
  Sterimol/B4: 5.61563  Sterimol/L: 14.0605 
 
 Surface and Volume Properties
  Accessible surface: 447.677  Positive charged surface: 279.638  Negative charged surface: 168.039  Volume: 232.25
  Hydrophobic surface: 357.256  Hydrophilic surface: 90.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01569449
ENAMINE-ZINC04949299