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PUBCHEM-ZINC05733663

 MMsINC code: MMs03364439
Type: Neutral
Formula: C19H24O6
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(CCC1O)C)C2O)C)C(C)C
InChI:   InChI=1/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13+,15+,16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -2.82101  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168867  Sterimol/B1: 2.35796  Sterimol/B2: 4.28928  Sterimol/B3: 5.14896
  Sterimol/B4: 6.11078  Sterimol/L: 13.0558 
 
 Surface and Volume Properties
  Accessible surface: 516.002  Positive charged surface: 328.712  Negative charged surface: 187.29  Volume: 315.25
  Hydrophobic surface: 274.167  Hydrophilic surface: 241.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.