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PUBCHEM-ZINC03874881

 MMsINC code: MMs03082632
Type: Neutral
Formula: C23H24O7
SMILES:   O1C2C(CC1C(C)=C)C=1OC3COc4c(cc(OC)c(OC)c4)C3(O)C(=O)C=1C=C2
InChI:   InChI=1/C23H24O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,13,15-16,20,25H,1,7,10H2,2-4H3/t13-,15+,16-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.438 g/mol  logS: -3.95546  SlogP: 2.7369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124206  Sterimol/B1: 3.7774  Sterimol/B2: 4.43533  Sterimol/B3: 4.81962
  Sterimol/B4: 5.32509  Sterimol/L: 17.0893 
 
 Surface and Volume Properties
  Accessible surface: 651.474  Positive charged surface: 466.24  Negative charged surface: 185.233  Volume: 377.375
  Hydrophobic surface: 497.201  Hydrophilic surface: 154.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.