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NCID-ZINC05723082

 MMsINC code: MMs02489824
Type: Neutral
Formula: C23H28O9
SMILES:   O1C2C3C4C(C(OC)=O)(C(C=C3OC2OC12CCCCC2)C(OCC)=O)C(=O)CCC4=O
InChI:   InChI=1/C23H28O9/c1-3-29-19(26)12-11-14-16(17-13(24)7-8-15(25)23(12,17)21(27)28-2)18-20(30-14)32-22(31-18)9-5-4-6-10-22/h11-12,16-18,20H,3-10H2,1-2H3/t12-,16-,17+,18+,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.468 g/mol  logS: -2.94181  SlogP: 1.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234307  Sterimol/B1: 2.20555  Sterimol/B2: 3.69918  Sterimol/B3: 5.26452
  Sterimol/B4: 10.5197  Sterimol/L: 14.1565 
 
 Surface and Volume Properties
  Accessible surface: 627.757  Positive charged surface: 443.404  Negative charged surface: 184.353  Volume: 395.875
  Hydrophobic surface: 483.426  Hydrophilic surface: 144.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.