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PUBCHEM-ZINC06358177

 MMsINC code: MMs03684550
Type: Neutral
Formula: C20H16N2O4
SMILES:   O1CC2C(=Cc3n(cc4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-9,13,25H,2,10H2,1H3/t13-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -3.9753  SlogP: 2.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288515  Sterimol/B1: 2.49692  Sterimol/B2: 3.03328  Sterimol/B3: 3.5541
  Sterimol/B4: 8.37545  Sterimol/L: 15.7092 
 
 Surface and Volume Properties
  Accessible surface: 554.413  Positive charged surface: 305.209  Negative charged surface: 237.286  Volume: 311
  Hydrophobic surface: 373.426  Hydrophilic surface: 180.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.