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ENAMINE-ZINC03228211

 MMsINC code: MMs01317503
Type: Neutral
Formula: C22H13NO3
SMILES:   Oc1c2c3c(cc1)C(=O)N(C(=O)c3ccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H13NO3/c24-19-11-10-18-20-16(19)6-3-7-17(20)21(25)23(22(18)26)15-9-8-13-4-1-2-5-14(13)12-15/h1-12,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.35 g/mol  logS: -7.1524  SlogP: 4.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745958  Sterimol/B1: 3.94217  Sterimol/B2: 4.56259  Sterimol/B3: 4.70377
  Sterimol/B4: 5.00962  Sterimol/L: 16.9532 
 
 Surface and Volume Properties
  Accessible surface: 554.572  Positive charged surface: 279.494  Negative charged surface: 252.606  Volume: 310.75
  Hydrophobic surface: 449.987  Hydrophilic surface: 104.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.