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NCID-ZINC01562071

 MMsINC code: MMs02224125
Type: Neutral
Formula: C19H13NO5
SMILES:   O1c2c3c4c(cc2OC1)C(=O)N(c4cc1c3cccc1OC)C(=O)C
InChI:   InChI=1/C19H13NO5/c1-9(21)20-13-6-11-10(4-3-5-14(11)23-2)17-16(13)12(19(20)22)7-15-18(17)25-8-24-15/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.315 g/mol  logS: -5.75929  SlogP: 3.237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154323  Sterimol/B1: 2.37137  Sterimol/B2: 2.45546  Sterimol/B3: 2.72996
  Sterimol/B4: 11.1167  Sterimol/L: 12.6234 
 
 Surface and Volume Properties
  Accessible surface: 532.15  Positive charged surface: 339.63  Negative charged surface: 170.325  Volume: 292.125
  Hydrophobic surface: 412.654  Hydrophilic surface: 119.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.