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ENAMINE-ZINC03401566

 MMsINC code: MMs01420327
Type: Neutral
Formula: C17H28BrNO2
SMILES:   Brc1ccc(OCC(O)CN(CCCC)CCCC)cc1
InChI:   InChI=1/C17H28BrNO2/c1-3-5-11-19(12-6-4-2)13-16(20)14-21-17-9-7-15(18)8-10-17/h7-10,16,20H,3-6,11-14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.32 g/mol  logS: -4.3094  SlogP: 4.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664151  Sterimol/B1: 2.43871  Sterimol/B2: 3.45209  Sterimol/B3: 4.38282
  Sterimol/B4: 8.50985  Sterimol/L: 19.5997 
 
 Surface and Volume Properties
  Accessible surface: 644.845  Positive charged surface: 405.983  Negative charged surface: 238.862  Volume: 340.625
  Hydrophobic surface: 551.021  Hydrophilic surface: 93.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01420328
ENAMINE-ZINC03401566