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CHEMBRIDGE-ZINC02823717

 MMsINC code: MMs00720145
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1cc(OCCCN2CC(CCC2)C)ccc1
InChI:   InChI=1/C15H22BrNO/c1-13-5-3-8-17(12-13)9-4-10-18-15-7-2-6-14(16)11-15/h2,6-7,11,13H,3-5,8-10,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1566 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: 0.0314954  Sterimol/B1: 2.61486  Sterimol/B2: 3.65814  Sterimol/B3: 3.76242
  Sterimol/B4: 5.53961  Sterimol/L: 17.1682 
 
 Surface and Volume Properties
  Accessible surface: 551.567  Positive charged surface: 351.554  Negative charged surface: 200.013  Volume: 285.25
  Hydrophobic surface: 522.455  Hydrophilic surface: 29.112
 
 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


MMs00720146
CHEMBRIDGE-ZINC02823717