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CHEMBRIDGE-ZINC03000984

 MMsINC code: MMs00749689
Type: Neutral
Formula: C15H24BrNO
SMILES:   Brc1cc(C)c(OCCCCNC(C)(C)C)cc1
InChI:   InChI=1/C15H24BrNO/c1-12-11-13(16)7-8-14(12)18-10-6-5-9-17-15(2,3)4/h7-8,11,17H,5-6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.267 g/mol  logS: -3.83823  SlogP: 4.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345867  Sterimol/B1: 1.969  Sterimol/B2: 3.54265  Sterimol/B3: 3.70415
  Sterimol/B4: 6.79803  Sterimol/L: 18.6045 
 
 Surface and Volume Properties
  Accessible surface: 576.686  Positive charged surface: 349.374  Negative charged surface: 227.312  Volume: 297.375
  Hydrophobic surface: 506.63  Hydrophilic surface: 70.056
 
 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


MMs00749690
CHEMBRIDGE-ZINC03000984