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CHEMBRIDGE-ZINC00476568

 MMsINC code: MMs00629442
Type: Neutral
Formula: C17H18BrNO2
SMILES:   Brc1ccc(cc1)CC(=O)NC(C)c1ccc(OC)cc1
InChI:   InChI=1/C17H18BrNO2/c1-12(14-5-9-16(21-2)10-6-14)19-17(20)11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.24 g/mol  logS: -4.82836  SlogP: 3.97307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743956  Sterimol/B1: 2.26577  Sterimol/B2: 2.80988  Sterimol/B3: 4.62988
  Sterimol/B4: 6.25043  Sterimol/L: 19.3723 
 
 Surface and Volume Properties
  Accessible surface: 586.99  Positive charged surface: 328.451  Negative charged surface: 258.539  Volume: 305.375
  Hydrophobic surface: 526.907  Hydrophilic surface: 60.083
 
 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: no related molecules available.