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PUBCHEM-ZINC04172316

 MMsINC code: MMs03095854
Type: Neutral
Formula: C28H34O8
SMILES:   O1c2cc(OCCCCCOc3ccc(C(=O)C)c(O)c3CCC)c(cc2CCC1C(O)=O)C(=O)C
InChI:   InChI=1/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.572 g/mol  logS: -5.77065  SlogP: 5.15614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115347  Sterimol/B1: 2.483  Sterimol/B2: 2.79534  Sterimol/B3: 3.59788
  Sterimol/B4: 10.9115  Sterimol/L: 22.4995 
 
 Surface and Volume Properties
  Accessible surface: 864.241  Positive charged surface: 590.675  Negative charged surface: 273.566  Volume: 478.5
  Hydrophobic surface: 635.743  Hydrophilic surface: 228.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03095855
PUBCHEM-ZINC04172316