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PUBCHEM-ZINC02797166

 MMsINC code: MMs02929304
Type: Ionized
Formula: C18H21N2O4-
SMILES:   O=C(NNC(=O)c1ccccc1C)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C18H22N2O4/c1-10-6-4-5-7-13(10)16(21)19-20-17(22)14-8-11(2)12(3)9-15(14)18(23)24/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.376 g/mol  logS: -3.13797  SlogP: 0.86852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114919  Sterimol/B1: 2.27063  Sterimol/B2: 3.44969  Sterimol/B3: 6.03258
  Sterimol/B4: 6.6001  Sterimol/L: 15.572 
 
 Surface and Volume Properties
  Accessible surface: 581.583  Positive charged surface: 349.309  Negative charged surface: 232.274  Volume: 316.375
  Hydrophobic surface: 445.538  Hydrophilic surface: 136.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02929303
PUBCHEM-ZINC02797166