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ENAMINE-ZINC03705502

 MMsINC code: MMs01526431
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0408 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: 0.0944927  Sterimol/B1: 2.04806  Sterimol/B2: 3.07948  Sterimol/B3: 4.36614
  Sterimol/B4: 5.98031  Sterimol/L: 12.066 
 
 Surface and Volume Properties
  Accessible surface: 402.842  Positive charged surface: 245.61  Negative charged surface: 157.232  Volume: 190.5
  Hydrophobic surface: 322.939  Hydrophilic surface: 79.903
 
 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


MMs01526432
ENAMINE-ZINC03705502