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NCID-ZINC01613990

 MMsINC code: MMs02263962
Type: Neutral
Formula: C21H17NO5
SMILES:   O=C/1/C(/CNC\C\1=C/c1ccc(cc1)C(O)=O)=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H17NO5/c23-19-17(9-13-1-5-15(6-2-13)20(24)25)11-22-12-18(19)10-14-3-7-16(8-4-14)21(26)27/h1-10,22H,11-12H2,(H,24,25)(H,26,27)/b17-9-,18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.369 g/mol  logS: -4.34309  SlogP: 2.7223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252762  Sterimol/B1: 2.50235  Sterimol/B2: 3.74829  Sterimol/B3: 5.13702
  Sterimol/B4: 6.31797  Sterimol/L: 18.1312 
 
 Surface and Volume Properties
  Accessible surface: 594.521  Positive charged surface: 341.344  Negative charged surface: 253.177  Volume: 333
  Hydrophobic surface: 331.868  Hydrophilic surface: 262.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02263963
NCID-ZINC01613990