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CHEMBRIDGE-ZINC02825304

 MMsINC code: MMs00720878
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccccc1OCCCN1CC(CCC1)C
InChI:   InChI=1/C15H22BrNO/c1-13-6-4-9-17(12-13)10-5-11-18-15-8-3-2-7-14(15)16/h2-3,7-8,13H,4-6,9-12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.58123  SlogP: 3.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317732  Sterimol/B1: 2.48509  Sterimol/B2: 2.82524  Sterimol/B3: 3.66306
  Sterimol/B4: 6.46502  Sterimol/L: 17.1649 
 
 Surface and Volume Properties
  Accessible surface: 547.758  Positive charged surface: 353.269  Negative charged surface: 194.489  Volume: 283.625
  Hydrophobic surface: 525.148  Hydrophilic surface: 22.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00720879
CHEMBRIDGE-ZINC02825304