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CHEMBRIDGE-ZINC01153749

 MMsINC code: MMs00673267
Type: Neutral
Formula: C17H18BrNO3
SMILES:   Brc1cc(ccc1)C(=O)NC(C)c1cc(OC)ccc1OC
InChI:   InChI=1/C17H18BrNO3/c1-11(15-10-14(21-2)7-8-16(15)22-3)19-17(20)12-5-4-6-13(18)9-12/h4-11H,1-3H3,(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.239 g/mol  logS: -4.81727  SlogP: 4.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595452  Sterimol/B1: 2.19779  Sterimol/B2: 3.52955  Sterimol/B3: 5.16622
  Sterimol/B4: 8.28322  Sterimol/L: 14.3992 
 
 Surface and Volume Properties
  Accessible surface: 586.847  Positive charged surface: 338.625  Negative charged surface: 248.222  Volume: 313.375
  Hydrophobic surface: 520.894  Hydrophilic surface: 65.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.