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CHEMBRIDGE-ZINC02497158

 MMsINC code: MMs00711583
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1ccccc1OCCCN1CCCCC1
InChI:   InChI=1/C14H20BrNO/c15-13-7-2-3-8-14(13)17-12-6-11-16-9-4-1-5-10-16/h2-3,7-8H,1,4-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0711 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: 0.0330389  Sterimol/B1: 2.4915  Sterimol/B2: 2.76302  Sterimol/B3: 3.58031
  Sterimol/B4: 6.51845  Sterimol/L: 16.4259 
 
 Surface and Volume Properties
  Accessible surface: 523.146  Positive charged surface: 335.892  Negative charged surface: 187.253  Volume: 268.375
  Hydrophobic surface: 520.671  Hydrophilic surface: 2.4749999999999
 
 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


MMs00711584
CHEMBRIDGE-ZINC02497158