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CHEMBRIDGE-ZINC03000361

 MMsINC code: MMs00749298
Type: Neutral
Formula: C13H18BrNO2
SMILES:   Brc1cc(OCCOCCNCC=C)ccc1
InChI:   InChI=1/C13H18BrNO2/c1-2-6-15-7-8-16-9-10-17-13-5-3-4-12(14)11-13/h2-5,11,15H,1,6-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.196 g/mol  logS: -2.93146  SlogP: 2.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948586  Sterimol/B1: 2.26893  Sterimol/B2: 4.1003  Sterimol/B3: 4.57142
  Sterimol/B4: 6.59453  Sterimol/L: 16.0077 
 
 Surface and Volume Properties
  Accessible surface: 560.462  Positive charged surface: 343.524  Negative charged surface: 216.937  Volume: 267.75
  Hydrophobic surface: 475.209  Hydrophilic surface: 85.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00749299
CHEMBRIDGE-ZINC03000361