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NCID-ZINC05811032

 MMsINC code: MMs02500533
Type: Neutral
Formula: C20H22O7
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(OCC(O)=O)c(OC)cc1
InChI:   InChI=1/C20H22O7/c1-23-15-8-7-13(9-16(15)27-12-19(21)22)5-6-14-10-17(24-2)20(26-4)18(11-14)25-3/h5-11H,12H2,1-4H3,(H,21,22)/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -4.5068  SlogP: 3.3548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162359  Sterimol/B1: 2.39747  Sterimol/B2: 2.44099  Sterimol/B3: 6.65234
  Sterimol/B4: 8.14609  Sterimol/L: 17.336 
 
 Surface and Volume Properties
  Accessible surface: 621.597  Positive charged surface: 474.818  Negative charged surface: 146.779  Volume: 349.625
  Hydrophobic surface: 485.513  Hydrophilic surface: 136.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02500534
NCID-ZINC05811032