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CHEMDIV-ZINC03908924

 MMsINC code: MMs00920420
Type: Neutral
Formula: C17H22N2O4
SMILES:   o1nc(cc1CCC)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H22N2O4/c1-4-5-13-11-14(19-23-13)17(20)18-9-8-12-6-7-15(21-2)16(10-12)22-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.29079  SlogP: 2.61674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266386  Sterimol/B1: 2.83751  Sterimol/B2: 3.80344  Sterimol/B3: 4.48104
  Sterimol/B4: 5.11188  Sterimol/L: 20.9414 
 
 Surface and Volume Properties
  Accessible surface: 622.516  Positive charged surface: 453.564  Negative charged surface: 168.952  Volume: 312.625
  Hydrophobic surface: 499.508  Hydrophilic surface: 123.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.