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CHEMBRIDGE-ZINC02825528

 MMsINC code: MMs00721044
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9646 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: 0.0546094  Sterimol/B1: 2.29323  Sterimol/B2: 3.14778  Sterimol/B3: 5.19336
  Sterimol/B4: 5.47067  Sterimol/L: 17.2275 
 
 Surface and Volume Properties
  Accessible surface: 555.597  Positive charged surface: 338.157  Negative charged surface: 217.44  Volume: 278.875
  Hydrophobic surface: 504.328  Hydrophilic surface: 51.269
 
 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


MMs00721045
CHEMBRIDGE-ZINC02825528