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NCID-ZINC01644280

 MMsINC code: MMs02285477
Type: Neutral
Formula: C19H20O7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1O)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C19H20O7/c1-9-17(10-4-15(22-2)18(20)16(5-10)23-3)11-6-13-14(25-8-24-13)7-12(11)26-19(9)21/h4-7,9,17,19-21H,8H2,1-3H3/t9-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.362 g/mol  logS: -3.03723  SlogP: 2.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397889  Sterimol/B1: 2.4413  Sterimol/B2: 4.83993  Sterimol/B3: 5.62635
  Sterimol/B4: 8.0763  Sterimol/L: 13.0991 
 
 Surface and Volume Properties
  Accessible surface: 582.359  Positive charged surface: 449.389  Negative charged surface: 132.97  Volume: 323.625
  Hydrophobic surface: 389.909  Hydrophilic surface: 192.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.