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NCID-ZINC05809674

 MMsINC code: MMs02499458
Type: Neutral
Formula: C19H18O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1cc(OC)ccc1
InChI:   InChI=1/C19H18O8/c1-24-11-4-2-3-10(5-11)16-12-6-14-15(26-9-25-14)7-13(12)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,20,23H,8-9H2,1H3,(H,21,22)/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.345 g/mol  logS: -2.67027  SlogP: 1.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182982  Sterimol/B1: 2.73387  Sterimol/B2: 5.54901  Sterimol/B3: 5.88664
  Sterimol/B4: 6.3539  Sterimol/L: 13.8752 
 
 Surface and Volume Properties
  Accessible surface: 567.567  Positive charged surface: 402.609  Negative charged surface: 164.958  Volume: 320.25
  Hydrophobic surface: 348.203  Hydrophilic surface: 219.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02499459
NCID-ZINC05809674