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NCID-ZINC01616596

 MMsINC code: MMs02266056
Type: Neutral
Formula: C22H19NO5
SMILES:   O=C/1/C(/CN(C\C\1=C\c1ccc(cc1)C(O)=O)C)=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H19NO5/c1-23-12-18(10-14-2-6-16(7-3-14)21(25)26)20(24)19(13-23)11-15-4-8-17(9-5-15)22(27)28/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)/b18-10-,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -4.47404  SlogP: 3.0645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347448  Sterimol/B1: 2.12692  Sterimol/B2: 2.23096  Sterimol/B3: 4.34571
  Sterimol/B4: 9.12412  Sterimol/L: 18.8372 
 
 Surface and Volume Properties
  Accessible surface: 631.846  Positive charged surface: 382.192  Negative charged surface: 249.655  Volume: 352.375
  Hydrophobic surface: 403.987  Hydrophilic surface: 227.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02266057
NCID-ZINC01616596