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CHEMBRIDGE-ZINC02903503

 MMsINC code: MMs00739764
Type: Neutral
Formula: C15H24BrNO
SMILES:   Brc1ccc(OCCCCCNCCCC)cc1
InChI:   InChI=1/C15H24BrNO/c1-2-3-11-17-12-5-4-6-13-18-15-9-7-14(16)8-10-15/h7-10,17H,2-6,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.267 g/mol  logS: -3.9421  SlogP: 4.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122196  Sterimol/B1: 2.39021  Sterimol/B2: 2.41724  Sterimol/B3: 3.67393
  Sterimol/B4: 4.18721  Sterimol/L: 22.3239 
 
 Surface and Volume Properties
  Accessible surface: 604.363  Positive charged surface: 391.673  Negative charged surface: 212.69  Volume: 298.75
  Hydrophobic surface: 557.117  Hydrophilic surface: 47.246
 
 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


MMs00739765
CHEMBRIDGE-ZINC02903503