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CHEMBRIDGE-ZINC03461561

 MMsINC code: MMs00753352
Type: Neutral
Formula: C14H22BrNO2
SMILES:   Brc1cc(C)c(OCCCNCCCOC)cc1
InChI:   InChI=1/C14H22BrNO2/c1-12-11-13(15)5-6-14(12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.239 g/mol  logS: -2.99924  SlogP: 3.15252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134415  Sterimol/B1: 1.969  Sterimol/B2: 2.42311  Sterimol/B3: 2.51807
  Sterimol/B4: 6.83288  Sterimol/L: 20.8059 
 
 Surface and Volume Properties
  Accessible surface: 592.75  Positive charged surface: 406.267  Negative charged surface: 186.483  Volume: 289.625
  Hydrophobic surface: 562.826  Hydrophilic surface: 29.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00753353
CHEMBRIDGE-ZINC03461561