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ENAMINE-ZINC04805509

 MMsINC code: MMs01552094
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C(=O)c1ccc(cc1)CC)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H23NO3/c1-2-15-10-12-17(13-11-15)21(24)25-14-20(23)22-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,19H,2,5,7,9,14H2,1H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.59708  SlogP: 3.69504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479591  Sterimol/B1: 2.36292  Sterimol/B2: 4.37282  Sterimol/B3: 5.2846
  Sterimol/B4: 5.36706  Sterimol/L: 19.2093 
 
 Surface and Volume Properties
  Accessible surface: 638.401  Positive charged surface: 402.822  Negative charged surface: 235.58  Volume: 339.5
  Hydrophobic surface: 539.822  Hydrophilic surface: 98.579
 
 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.