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PUBCHEM-ZINC06580461

 MMsINC code: MMs03807055
Type: Neutral
Formula: C10H12BrNO
SMILES:   BrCC(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C10H12BrNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.116 g/mol  logS: -2.53615  SlogP: 1.52037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079304  Sterimol/B1: 2.84315  Sterimol/B2: 3.25508  Sterimol/B3: 3.53883
  Sterimol/B4: 4.02827  Sterimol/L: 13.727 
 
 Surface and Volume Properties
  Accessible surface: 417.547  Positive charged surface: 204.367  Negative charged surface: 213.18  Volume: 202.125
  Hydrophobic surface: 251.072  Hydrophilic surface: 166.475
 
 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


MMs03807056
PUBCHEM-ZINC06580461