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PEAKDALE-ZINC01496426

 MMsINC code: MMs02610017
Type: Neutral
Formula: C14H12N2O5
SMILES:   O1c2c(CC1=O)cc(Oc1nc(OC)cc(OC)n1)cc2
InChI:   InChI=1/C14H12N2O5/c1-18-11-7-12(19-2)16-14(15-11)20-9-3-4-10-8(5-9)6-13(17)21-10/h3-5,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.259 g/mol  logS: -4.33724  SlogP: 1.74757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960269  Sterimol/B1: 2.53246  Sterimol/B2: 3.18259  Sterimol/B3: 4.52649
  Sterimol/B4: 7.17525  Sterimol/L: 15.9236 
 
 Surface and Volume Properties
  Accessible surface: 507.396  Positive charged surface: 360.2  Negative charged surface: 147.196  Volume: 252.125
  Hydrophobic surface: 372.831  Hydrophilic surface: 134.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.