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CHEMBRIDGE-ZINC02880464

 MMsINC code: MMs00733509
Type: Neutral
Formula: C16H24BrNO
SMILES:   Brc1ccc(OCCCCCN2CCCCC2)cc1
InChI:   InChI=1/C16H24BrNO/c17-15-7-9-16(10-8-15)19-14-6-2-5-13-18-11-3-1-4-12-18/h7-10H,1-6,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -3.783  SlogP: 4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232639  Sterimol/B1: 2.49963  Sterimol/B2: 2.81757  Sterimol/B3: 3.52089
  Sterimol/B4: 5.10548  Sterimol/L: 20.2652 
 
 Surface and Volume Properties
  Accessible surface: 588.209  Positive charged surface: 388.104  Negative charged surface: 200.104  Volume: 302.75
  Hydrophobic surface: 580.366  Hydrophilic surface: 7.843
 
 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


MMs00733510
CHEMBRIDGE-ZINC02880464