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NCID-ZINC05029568

 MMsINC code: MMs02430229
Type: Neutral
Formula: C23H32O6
SMILES:   O1COC2(OCOC2)C12CCC1C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C23H32O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h9,16-19,25H,3-8,10-13H2,1-2H3/t16-,17+,18+,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)=180.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -3.3437  SlogP: 2.9328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192439  Sterimol/B1: 2.71139  Sterimol/B2: 4.09122  Sterimol/B3: 5.29707
  Sterimol/B4: 5.85747  Sterimol/L: 15.2237 
 
 Surface and Volume Properties
  Accessible surface: 572.496  Positive charged surface: 421.452  Negative charged surface: 151.044  Volume: 376.875
  Hydrophobic surface: 391.655  Hydrophilic surface: 180.841
 
 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.