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NCID-ZINC01625656

 MMsINC code: MMs02272318
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)C=1C=C(CCC=1OC)/C(=C/c1cc(OC)c(OC)cc1)/C#N
InChI:   InChI=1/C19H21NO4/c1-21-16-7-5-13(10-18(16)23-3)9-15(12-20)14-6-8-17(22-2)19(11-14)24-4/h5,7,9-11H,6,8H2,1-4H3/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.45871  SlogP: 3.83538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752616  Sterimol/B1: 2.64762  Sterimol/B2: 4.12855  Sterimol/B3: 4.39206
  Sterimol/B4: 7.32393  Sterimol/L: 18.0364 
 
 Surface and Volume Properties
  Accessible surface: 616.537  Positive charged surface: 485.852  Negative charged surface: 130.686  Volume: 327
  Hydrophobic surface: 528.852  Hydrophilic surface: 87.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.