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PUBCHEM-ZINC05833046

 MMsINC code: MMs03406516
Type: Neutral
Formula: C14H16N2O4
SMILES:   Oc1ccc(cc1C#N)CC(NC(=O)C)C(OCC)=O
InChI:   InChI=1/C14H16N2O4/c1-3-20-14(19)12(16-9(2)17)7-10-4-5-13(18)11(6-10)8-15/h4-6,12,18H,3,7H2,1-2H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.3242  SlogP: 0.874154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558466  Sterimol/B1: 3.0016  Sterimol/B2: 3.08866  Sterimol/B3: 4.21948
  Sterimol/B4: 7.93136  Sterimol/L: 14.9248 
 
 Surface and Volume Properties
  Accessible surface: 522.892  Positive charged surface: 327.723  Negative charged surface: 195.169  Volume: 263.5
  Hydrophobic surface: 314.673  Hydrophilic surface: 208.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.