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NCID-ZINC05461937

 MMsINC code: MMs02464063
Type: Neutral
Formula: C22H24INO6
SMILES:   Ic1c2c(C=3C(=CC(=O)C(OC)=CC=3)C(NC(=O)C)CC2)c(OC)c(OC)c1OC
InChI:   InChI=1/C22H24INO6/c1-11(25)24-15-8-6-13-18(12-7-9-17(27-2)16(26)10-14(12)15)20(28-3)22(30-5)21(29-4)19(13)23/h7,9-10,15H,6,8H2,1-5H3,(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.339 g/mol  logS: -5.16991  SlogP: 3.19067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245193  Sterimol/B1: 2.55571  Sterimol/B2: 4.40566  Sterimol/B3: 6.71243
  Sterimol/B4: 8.21571  Sterimol/L: 16.0599 
 
 Surface and Volume Properties
  Accessible surface: 627.253  Positive charged surface: 425.45  Negative charged surface: 201.803  Volume: 405.125
  Hydrophobic surface: 535.63  Hydrophilic surface: 91.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.