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NCID-ZINC05640060

 MMsINC code: MMs02481608
Type: Neutral
Formula: C22H32O8
SMILES:   O1C2CC3C(C4C2(C)C(O)(CC1=O)C(O)(C)C(OC)C4O)(C)C(=O)C(OC)=CC3
C
InChI:   InChI=1/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11-,13-,15+,16-,18+,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.49 g/mol  logS: -2.24972  SlogP: 0.5713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187143  Sterimol/B1: 2.94553  Sterimol/B2: 3.33189  Sterimol/B3: 5.11408
  Sterimol/B4: 6.90319  Sterimol/L: 13.9187 
 
 Surface and Volume Properties
  Accessible surface: 577.305  Positive charged surface: 421.607  Negative charged surface: 155.698  Volume: 380.75
  Hydrophobic surface: 358.514  Hydrophilic surface: 218.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.