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CHEMBRIDGE-ZINC03003482

 MMsINC code: MMs00751417
Type: Neutral
Formula: C14H20BrNO2
SMILES:   Brc1cc(OCCCCN2CCOCC2)ccc1
InChI:   InChI=1/C14H20BrNO2/c15-13-4-3-5-14(12-13)18-9-2-1-6-16-7-10-17-11-8-16/h3-5,12H,1-2,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.223 g/mol  logS: -3.11856  SlogP: 2.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291304  Sterimol/B1: 3.04774  Sterimol/B2: 3.1372  Sterimol/B3: 3.31174
  Sterimol/B4: 6.082  Sterimol/L: 17.056 
 
 Surface and Volume Properties
  Accessible surface: 549.275  Positive charged surface: 361.596  Negative charged surface: 187.679  Volume: 276.75
  Hydrophobic surface: 526.275  Hydrophilic surface: 23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00751418
CHEMBRIDGE-ZINC03003482