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NCID-ZINC04934555

 MMsINC code: MMs02417228
Type: Neutral
Formula: C27H37IO8
SMILES:   ICC(OCC12C3C(CCC1(O)CC(OC(=O)C)CC2)C1(O)CCC(C1(CC3)C)C1=CC(O
C1)=O)=O
InChI:   InChI=1/C27H37IO8/c1-16(29)36-18-3-8-25(15-35-23(31)13-28)20-4-7-24(2)19(17-11-22(30)34-14-17)6-10-27(24,33)21(20)5-9-26(25,32)12-18/h11,18-21,32-33H,3-10,12-15H2,1-2H3/t18-,19+,20-,21-,24-,25+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.489 g/mol  logS: -5.75272  SlogP: 3.2483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215413  Sterimol/B1: 1.969  Sterimol/B2: 4.0783  Sterimol/B3: 4.50342
  Sterimol/B4: 13.2741  Sterimol/L: 15.1221 
 
 Surface and Volume Properties
  Accessible surface: 721.301  Positive charged surface: 442.819  Negative charged surface: 278.482  Volume: 483.875
  Hydrophobic surface: 522.576  Hydrophilic surface: 198.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.