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NCID-ZINC05723068

 MMsINC code: MMs02489811
Type: Neutral
Formula: C20H24O7
SMILES:   O1C2C3C4C(CC=C3OC2OC12CCCCC2)(C(OC)=O)C(=O)CCC4=O
InChI:   InChI=1/C20H24O7/c1-24-18(23)20-10-7-12-14(15(20)11(21)5-6-13(20)22)16-17(25-12)27-19(26-16)8-3-2-4-9-19/h7,14-17H,2-6,8-10H2,1H3/t14-,15-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -2.33187  SlogP: 2.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279098  Sterimol/B1: 2.45067  Sterimol/B2: 3.46508  Sterimol/B3: 5.51242
  Sterimol/B4: 7.338  Sterimol/L: 13.1839 
 
 Surface and Volume Properties
  Accessible surface: 511.426  Positive charged surface: 377.283  Negative charged surface: 134.143  Volume: 326
  Hydrophobic surface: 414.34  Hydrophilic surface: 97.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.