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NANOSIN-ZINC01513419

 MMsINC code: MMs02197792
Type: Neutral
Formula: C23H17IN2O6
SMILES:   Ic1cc(cc(OC)c1OC(=O)C)\C=C/1\N=C(OC\1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C23H17IN2O6/c1-12-19(20(26-32-12)15-7-5-4-6-8-15)22-25-17(23(28)31-22)10-14-9-16(24)21(30-13(2)27)18(11-14)29-3/h4-11H,1-3H3/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.301 g/mol  logS: -7.80735  SlogP: 4.53302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217008  Sterimol/B1: 2.37569  Sterimol/B2: 2.56526  Sterimol/B3: 7.75508
  Sterimol/B4: 8.73896  Sterimol/L: 15.738 
 
 Surface and Volume Properties
  Accessible surface: 727.983  Positive charged surface: 357.348  Negative charged surface: 370.635  Volume: 410.5
  Hydrophobic surface: 601.523  Hydrophilic surface: 126.46
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.