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CHEMBRIDGE-ZINC02839483

MMsINC code: MMs00724003

Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccccc1OCCCN1CCCCCC1
InChI:   InChI=1/C15H22BrNO/c16-14-8-3-4-9-15(14)18-13-7-12-17-10-5-1-2-6-11-17/h3-4,8-9H,1-2,5-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.58123  SlogP: 4.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372846  Sterimol/B1: 2.63931  Sterimol/B2: 3.06401  Sterimol/B3: 3.50205
  Sterimol/B4: 6.5465  Sterimol/L: 16.72 
 
 Surface and Volume Properties
  Accessible surface: 537.969  Positive charged surface: 346.237  Negative charged surface: 191.732  Volume: 284.625
  Hydrophobic surface: 536.964  Hydrophilic surface: 1.005
 
 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


MMs00724004
CHEMBRIDGE-ZINC02839483