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NCID-ZINC01650770

 MMsINC code: MMs02290380
Type: Neutral
Formula: C23H26O5
SMILES:   O1c2c(C3Oc4cc(OC)c(O)cc4C3C1(C)C)cc1CCC(Oc1c2)(C)C
InChI:   InChI=1/C23H26O5/c1-22(2)7-6-12-8-14-18(10-16(12)27-22)28-23(3,4)20-13-9-15(24)19(25-5)11-17(13)26-21(14)20/h8-11,20-21,24H,6-7H2,1-5H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.456 g/mol  logS: -4.8941  SlogP: 4.98817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566161  Sterimol/B1: 2.40798  Sterimol/B2: 4.98055  Sterimol/B3: 5.3311
  Sterimol/B4: 5.35631  Sterimol/L: 17.4647 
 
 Surface and Volume Properties
  Accessible surface: 618.818  Positive charged surface: 444.582  Negative charged surface: 174.235  Volume: 364.625
  Hydrophobic surface: 476.141  Hydrophilic surface: 142.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.