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PUBCHEM-ZINC05564800

 MMsINC code: MMs03308236
Type: Neutral
Formula: C20H18N2O5
SMILES:   O(CC)C1=C\C(\C=CC1=O)=C/C=1C(=O)NC(=O)N(Cc2ccccc2)C=1O
InChI:   InChI=1/C20H18N2O5/c1-2-27-17-11-14(8-9-16(17)23)10-15-18(24)21-20(26)22(19(15)25)12-13-6-4-3-5-7-13/h3-11,25H,2,12H2,1H3,(H,21,24,26)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.4687  SlogP: 2.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986536  Sterimol/B1: 3.63104  Sterimol/B2: 3.80914  Sterimol/B3: 5.37512
  Sterimol/B4: 6.37462  Sterimol/L: 17.6552 
 
 Surface and Volume Properties
  Accessible surface: 617.944  Positive charged surface: 362.697  Negative charged surface: 252.265  Volume: 333
  Hydrophobic surface: 407.39  Hydrophilic surface: 210.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.