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NCID-ZINC04429117

 MMsINC code: MMs02387284
Type: Neutral
Formula: C22H28O6
SMILES:   O1C2(CCC3C4C(C5(C(=CC(=O)CC5)CC4)C)C(=O)CC23C)C(O)C(O)C1=O
InChI:   InChI=1/C22H28O6/c1-20-7-5-12(23)9-11(20)3-4-13-14-6-8-22(18(26)17(25)19(27)28-22)21(14,2)10-15(24)16(13)20/h9,13-14,16-18,25-26H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.46 g/mol  logS: -3.05462  SlogP: 1.7147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131279  Sterimol/B1: 1.99416  Sterimol/B2: 4.0514  Sterimol/B3: 4.97426
  Sterimol/B4: 6.15068  Sterimol/L: 15.7702 
 
 Surface and Volume Properties
  Accessible surface: 554.963  Positive charged surface: 354.409  Negative charged surface: 200.554  Volume: 351.75
  Hydrophobic surface: 331.046  Hydrophilic surface: 223.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.