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NCID-ZINC04896339

 MMsINC code: MMs02413410
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)=195.47 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: 0.255801  Sterimol/B1: 2.64912  Sterimol/B2: 4.40515  Sterimol/B3: 5.7165
  Sterimol/B4: 5.75058  Sterimol/L: 12.896 
 
 Surface and Volume Properties
  Accessible surface: 522.69  Positive charged surface: 370.086  Negative charged surface: 152.603  Volume: 337.375
  Hydrophobic surface: 276.861  Hydrophilic surface: 245.829
 
 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.