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CHEMBRIDGE-ZINC02845236

 MMsINC code: MMs00725465
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1cc(OCCCNC2CCCC2)ccc1
InChI:   InChI=1/C14H20BrNO/c15-12-5-3-8-14(11-12)17-10-4-9-16-13-6-1-2-7-13/h3,5,8,11,13,16H,1-2,4,6-7,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.45028  SlogP: 3.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327367  Sterimol/B1: 2.98435  Sterimol/B2: 3.10025  Sterimol/B3: 3.72214
  Sterimol/B4: 6.14405  Sterimol/L: 16.8724 
 
 Surface and Volume Properties
  Accessible surface: 542.307  Positive charged surface: 333.305  Negative charged surface: 209.003  Volume: 269.5
  Hydrophobic surface: 521.771  Hydrophilic surface: 20.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00725466
CHEMBRIDGE-ZINC02845236