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NCID-ZINC06004007

 MMsINC code: MMs02515206
Type: Neutral
Formula: C24H21IN2O7
SMILES:   IC1C(OC(=O)c2ccccc2)C(OC1N1C=C(C)C(=O)NC1=O)COC(=O)c1ccccc1
InChI:   InChI=1/C24H21IN2O7/c1-14-12-27(24(31)26-20(14)28)21-18(25)19(34-23(30)16-10-6-3-7-11-16)17(33-21)13-32-22(29)15-8-4-2-5-9-15/h2-12,17-19,21H,13H2,1H3,(H,26,28,31)/t17-,18+,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=97.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.343 g/mol  logS: -6.65663  SlogP: 3.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189147  Sterimol/B1: 2.2144  Sterimol/B2: 3.20489  Sterimol/B3: 7.07425
  Sterimol/B4: 11.3887  Sterimol/L: 16.8945 
 
 Surface and Volume Properties
  Accessible surface: 752.888  Positive charged surface: 397.806  Negative charged surface: 355.082  Volume: 436.375
  Hydrophobic surface: 589.215  Hydrophilic surface: 163.673
 
 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.