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CHEMBRIDGE-ZINC02825528

 MMsINC code: MMs00721045
Type: Ionized
Formula: C14H23BrNO+
SMILES:   Brc1cc(C)c(OCCC[NH2+]C(CC)C)cc1
InChI:   InChI=1/C14H22BrNO/c1-4-12(3)16-8-5-9-17-14-7-6-13(15)10-11(14)2/h6-7,10,12,16H,4-5,8-9H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.248 g/mol  logS: -3.48663  SlogP: 2.88832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413072  Sterimol/B1: 2.46766  Sterimol/B2: 2.87174  Sterimol/B3: 4.59807
  Sterimol/B4: 5.73734  Sterimol/L: 17.646 
 
 Surface and Volume Properties
  Accessible surface: 560.531  Positive charged surface: 352.925  Negative charged surface: 207.606  Volume: 287.125
  Hydrophobic surface: 503.413  Hydrophilic surface: 57.118
 
 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:


MMs00721044
CHEMBRIDGE-ZINC02825528