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CHEMBRIDGE-ZINC04845203

 MMsINC code: MMs00801545
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1cc(C)c(OCCN(CC)CC)cc1
InChI:   InChI=1/C13H20BrNO/c1-4-15(5-2)8-9-16-13-7-6-12(14)10-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.23843  SlogP: 3.47812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148665  Sterimol/B1: 2.03861  Sterimol/B2: 2.71848  Sterimol/B3: 5.64851
  Sterimol/B4: 5.75889  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 503.193  Positive charged surface: 300.52  Negative charged surface: 202.673  Volume: 262.625
  Hydrophobic surface: 459.488  Hydrophilic surface: 43.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00801546
CHEMBRIDGE-ZINC04845203