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CHEMBRIDGE-ZINC04279508

MMsINC code: MMs00767389

Type: Neutral
Formula: C12H18BrNO2
SMILES:   Brc1ccc(OCC(O)CNC(C)C)cc1
InChI:   InChI=1/C12H18BrNO2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.185 g/mol  logS: -2.74447  SlogP: 2.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043985  Sterimol/B1: 2.36488  Sterimol/B2: 3.00344  Sterimol/B3: 4.30413
  Sterimol/B4: 4.83274  Sterimol/L: 17.2274 
 
 Surface and Volume Properties
  Accessible surface: 516.027  Positive charged surface: 291.54  Negative charged surface: 224.488  Volume: 251.75
  Hydrophobic surface: 417.094  Hydrophilic surface: 98.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00767390
CHEMBRIDGE-ZINC04279508