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NCID-ZINC04934551

 MMsINC code: MMs02417226
Type: Neutral
Formula: C25H33IO7
SMILES:   ICC(OC1CC2(O)CCC3C(CCC4(C)C(CCC34O)C3=CC(OC3)=O)C2(CC1)C=O)=
O
InChI:   InChI=1/C25H33IO7/c1-22-6-3-18-19(25(22,31)9-5-17(22)15-10-20(28)32-13-15)4-8-24(30)11-16(33-21(29)12-26)2-7-23(18,24)14-27/h10,14,16-19,30-31H,2-9,11-13H2,1H3/t16-,17+,18-,19-,22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.436 g/mol  logS: -5.04989  SlogP: 2.8841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128097  Sterimol/B1: 2.67743  Sterimol/B2: 3.97726  Sterimol/B3: 5.93357
  Sterimol/B4: 7.55377  Sterimol/L: 19.3765 
 
 Surface and Volume Properties
  Accessible surface: 671.573  Positive charged surface: 396.717  Negative charged surface: 274.856  Volume: 444.25
  Hydrophobic surface: 467.797  Hydrophilic surface: 203.776
 
 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.