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CHEMBRIDGE-ZINC02823501

 MMsINC code: MMs00720005
Type: Neutral
Formula: C15H22BrNO2
SMILES:   Brc1ccccc1OCCCN1CC(OC(C1)C)C
InChI:   InChI=1/C15H22BrNO2/c1-12-10-17(11-13(2)19-12)8-5-9-18-15-7-4-3-6-14(15)16/h3-4,6-7,12-13H,5,8-11H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.25 g/mol  logS: -3.57121  SlogP: 3.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337294  Sterimol/B1: 2.3212  Sterimol/B2: 2.46578  Sterimol/B3: 3.77491
  Sterimol/B4: 6.83658  Sterimol/L: 17.2063 
 
 Surface and Volume Properties
  Accessible surface: 560.748  Positive charged surface: 353.766  Negative charged surface: 206.982  Volume: 294
  Hydrophobic surface: 506.798  Hydrophilic surface: 53.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00720006
CHEMBRIDGE-ZINC02823501