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CHEMBRIDGE-ZINC03001289

 MMsINC code: MMs00749988
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1cc(OCCCN2CCCCC2)ccc1
InChI:   InChI=1/C14H20BrNO/c15-13-6-4-7-14(12-13)17-11-5-10-16-8-2-1-3-9-16/h4,6-7,12H,1-3,5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.37946  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328091  Sterimol/B1: 2.82832  Sterimol/B2: 2.96535  Sterimol/B3: 3.37021
  Sterimol/B4: 6.16015  Sterimol/L: 16.4463 
 
 Surface and Volume Properties
  Accessible surface: 527.463  Positive charged surface: 333.91  Negative charged surface: 193.553  Volume: 266.75
  Hydrophobic surface: 519.216  Hydrophilic surface: 8.247
 
 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


MMs00749989
CHEMBRIDGE-ZINC03001289