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PUBCHEM-ZINC06756695

 MMsINC code: MMs03852513
Type: Neutral
Formula: C20H13NO5
SMILES:   O1C2(C3C(Oc4c2ccc(O)c4)=CC(=O)C=C3)c2c(cc(N)cc2)C1=O
InChI:   InChI=1/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,15,23H,21H2/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.326 g/mol  logS: -4.84913  SlogP: 2.7313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261653  Sterimol/B1: 2.5011  Sterimol/B2: 3.78349  Sterimol/B3: 6.56701
  Sterimol/B4: 6.72875  Sterimol/L: 13.399 
 
 Surface and Volume Properties
  Accessible surface: 524.276  Positive charged surface: 279.22  Negative charged surface: 245.057  Volume: 301.5
  Hydrophobic surface: 305.091  Hydrophilic surface: 219.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.