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CHEMBRIDGE-ZINC00462062

 MMsINC code: MMs00623299
Type: Neutral
Formula: C12H10BrNO2
SMILES:   Brc1oc(cc1)C(=O)N(C)c1ccccc1
InChI:   InChI=1/C12H10BrNO2/c1-14(9-5-3-2-4-6-9)12(15)10-7-8-11(13)16-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.121 g/mol  logS: -4.4021  SlogP: 3.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103742  Sterimol/B1: 2.23068  Sterimol/B2: 2.40522  Sterimol/B3: 2.75796
  Sterimol/B4: 5.64295  Sterimol/L: 14.3057 
 
 Surface and Volume Properties
  Accessible surface: 443.945  Positive charged surface: 209.194  Negative charged surface: 234.75  Volume: 223.375
  Hydrophobic surface: 417.268  Hydrophilic surface: 26.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.