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NCID-ZINC01682471

 MMsINC code: MMs02316207
Type: Neutral
Formula: C16H19NO4
SMILES:   O(CC)c1cc(ccc1OCC)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C16H19NO4/c1-4-19-14-8-7-12(10-15(14)20-5-2)9-13(11-17)16(18)21-6-3/h7-10H,4-6H2,1-3H3/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.74178  SlogP: 2.95408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878478  Sterimol/B1: 2.52705  Sterimol/B2: 3.60302  Sterimol/B3: 3.68395
  Sterimol/B4: 9.24793  Sterimol/L: 14.8848 
 
 Surface and Volume Properties
  Accessible surface: 586.675  Positive charged surface: 403.574  Negative charged surface: 183.101  Volume: 288.375
  Hydrophobic surface: 406.051  Hydrophilic surface: 180.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.