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NCID-ZINC01702730

MMsINC code: MMs02331983

Type: Neutral
Formula: C20H22O6
SMILES:   Oc1c2c(C(=O)C=C(C(OC(=O)C(C)C)CC=C(C)C)C2=O)c(O)cc1
InChI:   InChI=1/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -4.10652  SlogP: 3.3273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129173  Sterimol/B1: 2.45478  Sterimol/B2: 4.26636  Sterimol/B3: 4.93805
  Sterimol/B4: 10.0023  Sterimol/L: 15.1239 
 
 Surface and Volume Properties
  Accessible surface: 617.028  Positive charged surface: 390.996  Negative charged surface: 226.032  Volume: 339
  Hydrophobic surface: 416.601  Hydrophilic surface: 200.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.