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NCID-ZINC03589580

 MMsINC code: MMs02380609
Type: Neutral
Formula: C22H32O6
SMILES:   OC1C23C(C4(C(CC2O)C(CCC4)(C)C)COC(=O)C)C(O)CC1C(=C)C3=O
InChI:   InChI=1/C22H32O6/c1-11-13-8-14(24)17-21(10-28-12(2)23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17-,19+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.50346  SlogP: 1.61  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325139  Sterimol/B1: 2.49251  Sterimol/B2: 3.90076  Sterimol/B3: 5.43687
  Sterimol/B4: 8.73586  Sterimol/L: 13.5064 
 
 Surface and Volume Properties
  Accessible surface: 575.572  Positive charged surface: 385.905  Negative charged surface: 189.666  Volume: 370.75
  Hydrophobic surface: 349.958  Hydrophilic surface: 225.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.