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NCID-ZINC04934558

 MMsINC code: MMs02417230
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)=187.481 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: 0.161116  Sterimol/B1: 3.51699  Sterimol/B2: 5.30535  Sterimol/B3: 6.12855
  Sterimol/B4: 6.65278  Sterimol/L: 17.7051 
 
 Surface and Volume Properties
  Accessible surface: 721.365  Positive charged surface: 424.88  Negative charged surface: 296.485  Volume: 486.625
  Hydrophobic surface: 515.44  Hydrophilic surface: 205.925
 
 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.