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CHEMBRIDGE-ZINC02835187

MMsINC code: MMs00722519

Type: Neutral
Formula: C17H17NO5
SMILES:   O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1c(cccc1C)C
InChI:   InChI=1/C17H17NO5/c1-10-4-3-5-11(2)16(10)23-9-15(20)18-14-7-6-12(19)8-13(14)17(21)22/h3-8,19H,9H2,1-2H3,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -3.36008  SlogP: 2.72474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728109  Sterimol/B1: 2.27252  Sterimol/B2: 2.47589  Sterimol/B3: 5.06856
  Sterimol/B4: 7.1373  Sterimol/L: 16.8735 
 
 Surface and Volume Properties
  Accessible surface: 558.555  Positive charged surface: 335.917  Negative charged surface: 222.637  Volume: 291.875
  Hydrophobic surface: 382.797  Hydrophilic surface: 175.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00722520
CHEMBRIDGE-ZINC02835187