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PUBCHEM-ZINC02978741

 MMsINC code: MMs02972055
Type: Ionized
Formula: C20H21N2O5-
SMILES:   o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C20H22N2O5/c1-13(2)11-17(20(25)26)22-19(24)16(12-15-9-6-10-27-15)21-18(23)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/p-1/b16-12-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.397 g/mol  logS: -5.61013  SlogP: 1.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836592  Sterimol/B1: 3.90573  Sterimol/B2: 4.29736  Sterimol/B3: 4.38234
  Sterimol/B4: 8.79331  Sterimol/L: 14.0872 
 
 Surface and Volume Properties
  Accessible surface: 640.395  Positive charged surface: 347.336  Negative charged surface: 293.059  Volume: 353.125
  Hydrophobic surface: 477.176  Hydrophilic surface: 163.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02972054
PUBCHEM-ZINC02978741