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NCID-ZINC05882821

 MMsINC code: MMs02509129
Type: Neutral
Formula: C21H28O6
SMILES:   O1C2CC3C(C4C(=O)C(OC)=C(C(CC1=O)C24C)C)(C)C(=O)C(O)CC3C
InChI:   InChI=1/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12-,13+,14-,18+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.449 g/mol  logS: -2.4915  SlogP: 2.0397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.413139  Sterimol/B1: 2.06185  Sterimol/B2: 4.07483  Sterimol/B3: 6.94748
  Sterimol/B4: 7.15927  Sterimol/L: 12.1755 
 
 Surface and Volume Properties
  Accessible surface: 533.102  Positive charged surface: 350.361  Negative charged surface: 182.741  Volume: 345.125
  Hydrophobic surface: 345.203  Hydrophilic surface: 187.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.