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ENAMINE-ZINC03607982

 MMsINC code: MMs01523107
Type: Neutral
Formula: C19H20BrNO3
SMILES:   Brc1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(=O)CC)C
InChI:   InChI=1/C19H20BrNO3/c1-3-18(22)15-6-10-17(11-7-15)24-12-19(23)21-13(2)14-4-8-16(20)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.277 g/mol  logS: -5.30737  SlogP: 4.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278676  Sterimol/B1: 3.47048  Sterimol/B2: 3.70392  Sterimol/B3: 4.11489
  Sterimol/B4: 6.16546  Sterimol/L: 20.2749 
 
 Surface and Volume Properties
  Accessible surface: 645.702  Positive charged surface: 338.66  Negative charged surface: 307.042  Volume: 342.125
  Hydrophobic surface: 527.345  Hydrophilic surface: 118.357
 
 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.