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PUBCHEM-ZINC00973634

 MMsINC code: MMs02747133
Type: Neutral
Formula: C19H20O6
SMILES:   O1C(CC2(C3C4=C(CCC3)C(OC4C(O)C2C)=O)C1=O)c1occc1
InChI:   InChI=1/C19H20O6/c1-9-15(20)16-14-10(17(21)25-16)4-2-5-11(14)19(9)8-13(24-18(19)22)12-6-3-7-23-12/h3,6-7,9,11,13,15-16,20H,2,4-5,8H2,1H3/t9-,11+,13+,15+,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.363 g/mol  logS: -3.74936  SlogP: 2.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084238  Sterimol/B1: 2.66838  Sterimol/B2: 3.06371  Sterimol/B3: 4.09525
  Sterimol/B4: 7.86116  Sterimol/L: 15.5552 
 
 Surface and Volume Properties
  Accessible surface: 520.803  Positive charged surface: 313.308  Negative charged surface: 207.495  Volume: 304.125
  Hydrophobic surface: 356.636  Hydrophilic surface: 164.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.