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CHEMBRIDGE-ZINC03000455

 MMsINC code: MMs00749366
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1cc(ccc1OCCCCNCCO)C
InChI:   InChI=1/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-9-3-2-6-15-7-8-16/h4-5,10,15-16H,2-3,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -2.96751  SlogP: 2.49842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166516  Sterimol/B1: 2.5148  Sterimol/B2: 2.84118  Sterimol/B3: 2.84279
  Sterimol/B4: 6.48488  Sterimol/L: 18.2458 
 
 Surface and Volume Properties
  Accessible surface: 555.527  Positive charged surface: 364.787  Negative charged surface: 190.74  Volume: 269.375
  Hydrophobic surface: 485.993  Hydrophilic surface: 69.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00749367
CHEMBRIDGE-ZINC03000455