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CHEMBRIDGE-ZINC04845461

 MMsINC code: MMs00801883
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1ccc(OCCN2CC(CCC2)C)cc1
InChI:   InChI=1/C14H20BrNO/c1-12-3-2-8-16(11-12)9-10-17-14-6-4-13(15)5-7-14/h4-7,12H,2-3,8-11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.37946  SlogP: 3.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114281  Sterimol/B1: 3.1007  Sterimol/B2: 3.12926  Sterimol/B3: 4.7488
  Sterimol/B4: 5.02898  Sterimol/L: 16.2092 
 
 Surface and Volume Properties
  Accessible surface: 520.046  Positive charged surface: 325.202  Negative charged surface: 194.843  Volume: 268
  Hydrophobic surface: 493.995  Hydrophilic surface: 26.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00801884
CHEMBRIDGE-ZINC04845461