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ENAMINE-ZINC00395989

 MMsINC code: MMs01229788
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1cc(NC(=O)c2occc2)ccc1
InChI:   InChI=1/C11H8BrNO2/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -4.19683  SlogP: 3.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144315  Sterimol/B1: 2.16886  Sterimol/B2: 2.70042  Sterimol/B3: 2.96838
  Sterimol/B4: 6.21268  Sterimol/L: 13.6388 
 
 Surface and Volume Properties
  Accessible surface: 428.825  Positive charged surface: 176.51  Negative charged surface: 252.315  Volume: 206
  Hydrophobic surface: 375.269  Hydrophilic surface: 53.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.