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NCID-ZINC04721181

 MMsINC code: MMs02396945
Type: Neutral
Formula: C23H32O6
SMILES:   O1COC2(OCOC2)C12C1(C(CC2O)C2C(CC1)C1(C(=CC(=O)CC1)CC2)C)C
InChI:   InChI=1/C23H32O6/c1-20-7-5-15(24)9-14(20)3-4-16-17(20)6-8-21(2)18(16)10-19(25)23(21)22(28-13-29-23)11-26-12-27-22/h9,16-19,25H,3-8,10-13H2,1-2H3/t16-,17+,18+,19+,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -4.5975  SlogP: 2.9328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154745  Sterimol/B1: 1.969  Sterimol/B2: 3.5607  Sterimol/B3: 5.09413
  Sterimol/B4: 7.08116  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 577.752  Positive charged surface: 430.779  Negative charged surface: 146.973  Volume: 377.75
  Hydrophobic surface: 399.141  Hydrophilic surface: 178.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.