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CHEMBRIDGE-ZINC02816400

 MMsINC code: MMs00718016
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc(ccc2)C)cc1)CCCC
InChI:   InChI=1/C19H21NO3/c1-3-4-12-23-19(22)15-8-10-17(11-9-15)20-18(21)16-7-5-6-14(2)13-16/h5-11,13H,3-4,12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -5.25472  SlogP: 4.20422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128249  Sterimol/B1: 2.50496  Sterimol/B2: 3.37379  Sterimol/B3: 3.51435
  Sterimol/B4: 4.88556  Sterimol/L: 21.7665 
 
 Surface and Volume Properties
  Accessible surface: 616.542  Positive charged surface: 391.834  Negative charged surface: 224.707  Volume: 315.875
  Hydrophobic surface: 517.005  Hydrophilic surface: 99.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.