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ENAMINE-ZINC05131308

 MMsINC code: MMs01592520
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=C(/C(=O)NC(C)C)\C#N
InChI:   InChI=1/C16H20N2O4/c1-10(2)18-16(19)12(9-17)6-11-7-14(21-4)15(22-5)8-13(11)20-3/h6-8,10H,1-5H3,(H,18,19)/b12-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -3.22935  SlogP: 2.14398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441904  Sterimol/B1: 2.43427  Sterimol/B2: 4.73859  Sterimol/B3: 5.73203
  Sterimol/B4: 6.40881  Sterimol/L: 16.89 
 
 Surface and Volume Properties
  Accessible surface: 568.229  Positive charged surface: 429.981  Negative charged surface: 138.248  Volume: 299.875
  Hydrophobic surface: 421.944  Hydrophilic surface: 146.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.