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CHEMBRIDGE-ZINC02825527

 MMsINC code: MMs00721042
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1cc(C)c(OCCCNC(CC)C)cc1
InChI:   InChI=1/C14H22BrNO/c1-4-12(3)16-8-5-9-17-14-7-6-13(15)10-11(14)2/h6-7,10,12,16H,4-5,8-9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.51102  SlogP: 3.91452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572728  Sterimol/B1: 2.26614  Sterimol/B2: 3.25551  Sterimol/B3: 5.25941
  Sterimol/B4: 5.47136  Sterimol/L: 17.2273 
 
 Surface and Volume Properties
  Accessible surface: 554.765  Positive charged surface: 340.232  Negative charged surface: 214.533  Volume: 278.875
  Hydrophobic surface: 499.215  Hydrophilic surface: 55.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00721043
CHEMBRIDGE-ZINC02825527