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CHEMBRIDGE-ZINC02896340

 MMsINC code: MMs00737861
Type: Neutral
Formula: C14H22BrNO2
SMILES:   Brc1ccc(OCCOCCN(CC)CC)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-16(4-2)9-10-17-11-12-18-14-7-5-13(15)6-8-14/h5-8H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.239 g/mol  logS: -3.2206  SlogP: 3.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860327  Sterimol/B1: 3.48023  Sterimol/B2: 3.93057  Sterimol/B3: 4.01416
  Sterimol/B4: 5.51519  Sterimol/L: 17.2119 
 
 Surface and Volume Properties
  Accessible surface: 576.558  Positive charged surface: 369.419  Negative charged surface: 207.139  Volume: 287.375
  Hydrophobic surface: 526.933  Hydrophilic surface: 49.625
 
 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


MMs00737862
CHEMBRIDGE-ZINC02896340