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PUBCHEM-ZINC01284933

 MMsINC code: MMs02794167
Type: Neutral
Formula: C9H12BrNO2
SMILES:   Brc1oc(cc1)C(=O)NC(CC)C
InChI:   InChI=1/C9H12BrNO2/c1-3-6(2)11-9(12)7-4-5-8(10)13-7/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.66192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.104 g/mol  logS: -3.54042  SlogP: 2.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110447  Sterimol/B1: 2.47017  Sterimol/B2: 2.51762  Sterimol/B3: 4.63808
  Sterimol/B4: 5.82837  Sterimol/L: 12.106 
 
 Surface and Volume Properties
  Accessible surface: 432.627  Positive charged surface: 215.707  Negative charged surface: 216.92  Volume: 198.75
  Hydrophobic surface: 345.151  Hydrophilic surface: 87.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.