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ENAMINE-ZINC03705503

 MMsINC code: MMs01526433
Type: Neutral
Formula: C9H12BrNO
SMILES:   Brc1cc(ccc1OC)C(N)C
InChI:   InChI=1/C9H12BrNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.105 g/mol  logS: -2.51778  SlogP: 2.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740709  Sterimol/B1: 2.07092  Sterimol/B2: 3.06009  Sterimol/B3: 4.19046
  Sterimol/B4: 6.04232  Sterimol/L: 12.0665 
 
 Surface and Volume Properties
  Accessible surface: 397.42  Positive charged surface: 233.499  Negative charged surface: 163.921  Volume: 189.375
  Hydrophobic surface: 320.05  Hydrophilic surface: 77.37
 
 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


MMs01526434
ENAMINE-ZINC03705503