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NCID-ZINC05493495

 MMsINC code: MMs02466944
Type: Neutral
Formula: C17H18O6
SMILES:   O1C2OC(OC2C(OC)C1C1=Cc2c(OC1=O)cccc2)(C)C
InChI:   InChI=1/C17H18O6/c1-17(2)22-14-13(19-3)12(21-16(14)23-17)10-8-9-6-4-5-7-11(9)20-15(10)18/h4-8,12-14,16H,1-3H3/t12-,13-,14+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -4.23994  SlogP: 1.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176781  Sterimol/B1: 2.25552  Sterimol/B2: 3.72479  Sterimol/B3: 4.78465
  Sterimol/B4: 8.70244  Sterimol/L: 13.8481 
 
 Surface and Volume Properties
  Accessible surface: 526.064  Positive charged surface: 346.288  Negative charged surface: 179.777  Volume: 291.125
  Hydrophobic surface: 397.429  Hydrophilic surface: 128.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.