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NCID-ZINC05809684

 MMsINC code: MMs02499469
Type: Neutral
Formula: C19H18O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1ccc(OC)cc1
InChI:   InChI=1/C19H18O8/c1-24-11-4-2-10(3-5-11)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)=105.556 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: 0.166226  Sterimol/B1: 3.14367  Sterimol/B2: 4.82314  Sterimol/B3: 5.94412
  Sterimol/B4: 6.34868  Sterimol/L: 14.145 
 
 Surface and Volume Properties
  Accessible surface: 563.889  Positive charged surface: 398.734  Negative charged surface: 165.156  Volume: 319.75
  Hydrophobic surface: 346.033  Hydrophilic surface: 217.856
 
 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


MMs02499470
NCID-ZINC05809684