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PUBCHEM-ZINC05515054

 MMsINC code: MMs03294386
Type: Neutral
Formula: C9H12BrNO2
SMILES:   Brc1ccccc1OCC(O)CN
InChI:   InChI=1/C9H12BrNO2/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,12H,5-6,11H2/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.104 g/mol  logS: -2.01447  SlogP: 1.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435589  Sterimol/B1: 2.43037  Sterimol/B2: 2.54307  Sterimol/B3: 3.26122
  Sterimol/B4: 6.7338  Sterimol/L: 13.2618 
 
 Surface and Volume Properties
  Accessible surface: 424.286  Positive charged surface: 237.705  Negative charged surface: 186.581  Volume: 198.75
  Hydrophobic surface: 314.581  Hydrophilic surface: 109.705
 
 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


MMs03294387
PUBCHEM-ZINC05515054