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PUBCHEM-ZINC05672680

MMsINC code: MMs03342804

Type: Neutral
Formula: C19H21NO3
SMILES:   O(C(=O)C(NC(=O)c1cc(ccc1)C)Cc1ccccc1)CC
InChI:   InChI=1/C19H21NO3/c1-3-23-19(22)17(13-15-9-5-4-6-10-15)20-18(21)16-11-7-8-14(2)12-16/h4-12,17H,3,13H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.56968  SlogP: 2.89919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112002  Sterimol/B1: 2.45145  Sterimol/B2: 3.45699  Sterimol/B3: 4.31208
  Sterimol/B4: 10.1489  Sterimol/L: 15.4237 
 
 Surface and Volume Properties
  Accessible surface: 601.204  Positive charged surface: 358.315  Negative charged surface: 242.889  Volume: 317.875
  Hydrophobic surface: 520.543  Hydrophilic surface: 80.661
 
 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.