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PUBCHEM-ZINC05423034

 MMsINC code: MMs03264990
Type: Neutral
Formula: C20H15NO4
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(N(C)C)ccc3)c(O)c2c1cccc2
InChI:   InChI=1/C20H15NO4/c1-21(2)13-9-5-8-12-14(13)20(25)16-15(19(12)24)17(22)10-6-3-4-7-11(10)18(16)23/h3-9,22-23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.343 g/mol  logS: -4.96639  SlogP: 3.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037739  Sterimol/B1: 2.29352  Sterimol/B2: 2.75538  Sterimol/B3: 4.82152
  Sterimol/B4: 6.94427  Sterimol/L: 14.9837 
 
 Surface and Volume Properties
  Accessible surface: 533.95  Positive charged surface: 352.504  Negative charged surface: 170.374  Volume: 305
  Hydrophobic surface: 413.348  Hydrophilic surface: 120.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.