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NCID-ZINC04777977

 MMsINC code: MMs02405181
Type: Neutral
Formula: C25H28O8
SMILES:   O1CC2C(C(c3c(C2)c(OCC)c2OCOc2c3)c2cc(OC)c(OCC)c(OC)c2)C1=O
InChI:   InChI=1/C25H28O8/c1-5-29-22-16-7-14-11-31-25(26)21(14)20(15(16)10-19-24(22)33-12-32-19)13-8-17(27-3)23(30-6-2)18(9-13)28-4/h8-10,14,20-21H,5-7,11-12H2,1-4H3/t14-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.491 g/mol  logS: -4.4471  SlogP: 3.70707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201312  Sterimol/B1: 3.55733  Sterimol/B2: 3.60256  Sterimol/B3: 6.40928
  Sterimol/B4: 7.91916  Sterimol/L: 17.7472 
 
 Surface and Volume Properties
  Accessible surface: 722.244  Positive charged surface: 566.087  Negative charged surface: 156.158  Volume: 421.5
  Hydrophobic surface: 543.748  Hydrophilic surface: 178.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.