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PUBCHEM-ZINC06094022

MMsINC code: MMs03540185

Type: Neutral
Formula: C21H15NO5
SMILES:   O1C2(c3c(cc(cc3)CN)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1
InChI:   InChI=1/C21H15NO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10,22H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.353 g/mol  logS: -4.91478  SlogP: 3.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179091  Sterimol/B1: 2.51279  Sterimol/B2: 5.41357  Sterimol/B3: 6.74414
  Sterimol/B4: 7.35186  Sterimol/L: 14.0861 
 
 Surface and Volume Properties
  Accessible surface: 575.974  Positive charged surface: 334.831  Negative charged surface: 241.143  Volume: 320.75
  Hydrophobic surface: 345.993  Hydrophilic surface: 229.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03540186
PUBCHEM-ZINC06094022