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NCID-ZINC04896341

 MMsINC code: MMs02413412
Type: Neutral
Formula: C20H28O7
SMILES:   O1C2CC3C(C4C(=O)C(O)C(C(CC1=O)C24CO)C)(C)C(O)C(O)C=C3C
InChI:   InChI=1/C20H28O7/c1-8-4-12(22)18(26)19(3)10(8)5-13-20(7-21)11(6-14(23)27-13)9(2)15(24)16(25)17(19)20/h4,9-13,15,17-18,21-22,24,26H,5-7H2,1-3H3/t9-,10+,11-,12+,13+,15-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.437 g/mol  logS: -1.25699  SlogP: -0.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189164  Sterimol/B1: 3.06516  Sterimol/B2: 3.62426  Sterimol/B3: 4.8956
  Sterimol/B4: 6.40465  Sterimol/L: 13.0762 
 
 Surface and Volume Properties
  Accessible surface: 534.752  Positive charged surface: 375.759  Negative charged surface: 158.993  Volume: 336.25
  Hydrophobic surface: 274.201  Hydrophilic surface: 260.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.