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CHEMBRIDGE-ZINC03003105

 MMsINC code: MMs00751024
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1cc(OCCCCNC(C)C)ccc1
InChI:   InChI=1/C13H20BrNO/c1-11(2)15-8-3-4-9-16-13-7-5-6-12(14)10-13/h5-7,10-11,15H,3-4,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.35055  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302228  Sterimol/B1: 2.42627  Sterimol/B2: 3.9923  Sterimol/B3: 4.37514
  Sterimol/B4: 4.80725  Sterimol/L: 17.1238 
 
 Surface and Volume Properties
  Accessible surface: 535.97  Positive charged surface: 320.149  Negative charged surface: 215.82  Volume: 263.375
  Hydrophobic surface: 471.704  Hydrophilic surface: 64.266
 
 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


MMs00751025
CHEMBRIDGE-ZINC03003105