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ENAMINE-ZINC02627256

 MMsINC code: MMs01259667
Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1cc(ccc1NC(=O)c1ccc(cc1)CO)C
InChI:   InChI=1/C15H14BrNO2/c1-10-2-7-14(13(16)8-10)17-15(19)12-5-3-11(9-18)4-6-12/h2-8,18H,9H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -4.6902  SlogP: 3.76852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136975  Sterimol/B1: 2.50617  Sterimol/B2: 2.81235  Sterimol/B3: 3.66117
  Sterimol/B4: 5.50065  Sterimol/L: 16.9184 
 
 Surface and Volume Properties
  Accessible surface: 520.041  Positive charged surface: 263.885  Negative charged surface: 256.156  Volume: 269
  Hydrophobic surface: 427.132  Hydrophilic surface: 92.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.