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CHEMBRIDGE-ZINC02900295

 MMsINC code: MMs00738776
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1ccc(OCCCCNCCCC)cc1
InChI:   InChI=1/C14H22BrNO/c1-2-3-10-16-11-4-5-12-17-14-8-6-13(15)7-9-14/h6-9,16H,2-5,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.74033  SlogP: 3.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013478  Sterimol/B1: 2.38689  Sterimol/B2: 2.43419  Sterimol/B3: 3.38406
  Sterimol/B4: 4.48749  Sterimol/L: 21.0633 
 
 Surface and Volume Properties
  Accessible surface: 576.284  Positive charged surface: 365.966  Negative charged surface: 210.318  Volume: 281.375
  Hydrophobic surface: 528.47  Hydrophilic surface: 47.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00738777
CHEMBRIDGE-ZINC02900295