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NCID-ZINC04974276

 MMsINC code: MMs02422266
Type: Neutral
Formula: C23H34O8
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(C4(CO)C(O)(CC(O)CC4O)CC3)C(O)CC12C
InChI:   InChI=1/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15-,16-,17+,19-,20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.517 g/mol  logS: -1.5936  SlogP: -0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186539  Sterimol/B1: 1.969  Sterimol/B2: 4.35098  Sterimol/B3: 5.30716
  Sterimol/B4: 7.23088  Sterimol/L: 15.7215 
 
 Surface and Volume Properties
  Accessible surface: 598.935  Positive charged surface: 441.545  Negative charged surface: 157.39  Volume: 395
  Hydrophobic surface: 299.019  Hydrophilic surface: 299.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.