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CHEMBRIDGE-ZINC00609889

 MMsINC code: MMs00633208
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCCC1C(NC(=O)Nc1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C16H22N2O4/c1-3-21-15(19)12-6-8-13(9-7-12)18-16(20)17-11(2)14-5-4-10-22-14/h6-9,11,14H,3-5,10H2,1-2H3,(H2,17,18,20)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.15936  SlogP: 2.5523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262169  Sterimol/B1: 3.24881  Sterimol/B2: 3.32311  Sterimol/B3: 3.59052
  Sterimol/B4: 4.50799  Sterimol/L: 20.5082 
 
 Surface and Volume Properties
  Accessible surface: 587.981  Positive charged surface: 419.773  Negative charged surface: 168.208  Volume: 298.5
  Hydrophobic surface: 443.865  Hydrophilic surface: 144.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.