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NCID-ZINC06003827

 MMsINC code: MMs02515115
Type: Neutral
Formula: C23H20IN3O6
SMILES:   IC1C(OC(=O)c2ccccc2)C(OC1N1C=CC(=NC1=O)N)COC(=O)c1ccccc1
InChI:   InChI=1/C23H20IN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)/t16-,18-,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=139.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.332 g/mol  logS: -6.84044  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150926  Sterimol/B1: 2.86683  Sterimol/B2: 5.64326  Sterimol/B3: 6.32898
  Sterimol/B4: 6.77222  Sterimol/L: 18.0011 
 
 Surface and Volume Properties
  Accessible surface: 713.336  Positive charged surface: 369.069  Negative charged surface: 344.267  Volume: 420.625
  Hydrophobic surface: 508.241  Hydrophilic surface: 205.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.