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ACROSORGANICS-ZINC04284509

 MMsINC code: MMs00018163
Type: Neutral
Formula: C20H16N2O4
SMILES:   Oc1cc(O)ccc1\C=N\c1ccccc1\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C20H16N2O4/c23-15-7-5-13(19(25)9-15)11-21-17-3-1-2-4-18(17)22-12-14-6-8-16(24)10-20(14)26/h1-12,23-26H/b21-11+,22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -3.78656  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649808  Sterimol/B1: 2.45357  Sterimol/B2: 3.31825  Sterimol/B3: 3.78928
  Sterimol/B4: 10.6091  Sterimol/L: 15.1497 
 
 Surface and Volume Properties
  Accessible surface: 608.643  Positive charged surface: 388.273  Negative charged surface: 220.369  Volume: 323.375
  Hydrophobic surface: 423.74  Hydrophilic surface: 184.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.