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NCID-ZINC01635411

 MMsINC code: MMs02279133
Type: Neutral
Formula: C22H30INO6
SMILES:   ICC1ON(C(C1)c1ccccc1)C1OC(C2OC(OC12)(C)C)C1OC(OC1)(C)C
InChI:   InChI=1/C22H30INO6/c1-21(2)25-12-16(27-21)17-18-19(29-22(3,4)28-18)20(26-17)24-15(10-14(11-23)30-24)13-8-6-5-7-9-13/h5-9,14-20H,10-12H2,1-4H3/t14-,15+,16+,17-,18+,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=114.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.387 g/mol  logS: -5.89404  SlogP: 3.6606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188335  Sterimol/B1: 3.98153  Sterimol/B2: 4.27705  Sterimol/B3: 5.25826
  Sterimol/B4: 8.51187  Sterimol/L: 14.5215 
 
 Surface and Volume Properties
  Accessible surface: 705.379  Positive charged surface: 448.903  Negative charged surface: 256.476  Volume: 429
  Hydrophobic surface: 608  Hydrophilic surface: 97.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.