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NCID-ZINC01665720

MMsINC code: MMs02301866

Type: Ionized
Formula: C14H16NO3-
SMILES:   O=C([O-])C(NC(=O)\C=C\c1ccccc1)C(C)C
InChI:   InChI=1/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/p-1/b9-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.286 g/mol  logS: -3.02387  SlogP: 0.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744809  Sterimol/B1: 2.33867  Sterimol/B2: 2.36601  Sterimol/B3: 5.22333
  Sterimol/B4: 5.81841  Sterimol/L: 15.6446 
 
 Surface and Volume Properties
  Accessible surface: 496.262  Positive charged surface: 270.396  Negative charged surface: 225.867  Volume: 247
  Hydrophobic surface: 351.083  Hydrophilic surface: 145.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02301865
NCID-ZINC01665720