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PUBCHEM-ZINC06814481

 MMsINC code: MMs03865011
Type: Neutral
Formula: C20H20N2O4
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(=C)C1C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C20H20N2O4/c1-12-3-5-14(6-4-12)11-26-19(24)17-13(2)21-20(25)22-18(17)15-7-9-16(23)10-8-15/h3-10,17-18,23H,2,11H2,1H3,(H2,21,22,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.12737  SlogP: 3.28972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0950368  Sterimol/B1: 3.15844  Sterimol/B2: 3.62125  Sterimol/B3: 5.33951
  Sterimol/B4: 6.24694  Sterimol/L: 18.7581 
 
 Surface and Volume Properties
  Accessible surface: 625.111  Positive charged surface: 372.059  Negative charged surface: 253.052  Volume: 334.75
  Hydrophobic surface: 432.824  Hydrophilic surface: 192.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.