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PUBCHEM-ZINC06190886

 MMsINC code: MMs03591117
Type: Neutral
Formula: C29H22INO5
SMILES:   Ic1ccccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(cc2)C(C)
C)C1=O
InChI:   InChI=1/C29H22INO5/c1-15(2)16-11-13-17(14-12-16)24-22-23(28(35)31(27(22)34)21-10-6-5-9-20(21)30)29(36-24)25(32)18-7-3-4-8-19(18)26(29)33/h3-15,22-24H,1-2H3/t22-,23+,24+/m1/s1

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Potential Energy
Epot(MMFF94)=150.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.401 g/mol  logS: -8.63835  SlogP: 5.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157311  Sterimol/B1: 4.58222  Sterimol/B2: 4.9412  Sterimol/B3: 6.10925
  Sterimol/B4: 9.15214  Sterimol/L: 15.5749 
 
 Surface and Volume Properties
  Accessible surface: 748.58  Positive charged surface: 372.187  Negative charged surface: 376.394  Volume: 463.625
  Hydrophobic surface: 600.202  Hydrophilic surface: 148.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.