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PUBCHEM-ZINC06037555

 MMsINC code: MMs03507608
Type: Neutral
Formula: C20H26O6
SMILES:   O1C(CCCC(OC(=O)C)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C
InChI:   InChI=1/C20H26O6/c1-13-7-6-10-17(26-14(2)21)9-5-3-4-8-15-11-16(22)12-18(23)19(15)20(24)25-13/h4,8,11-13,17,22-23H,3,5-7,9-10H2,1-2H3/b8-4+/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -3.61789  SlogP: 3.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662321  Sterimol/B1: 2.06361  Sterimol/B2: 2.17492  Sterimol/B3: 4.51623
  Sterimol/B4: 9.06826  Sterimol/L: 16.116 
 
 Surface and Volume Properties
  Accessible surface: 582.626  Positive charged surface: 398.03  Negative charged surface: 184.597  Volume: 344.5
  Hydrophobic surface: 420.354  Hydrophilic surface: 162.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.