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PUBCHEM-ZINC04098740

 MMsINC code: MMs03091219
Type: Neutral
Formula: C17H18O5
SMILES:   O1CC(Cc2c1cc(O)cc2)c1ccc(OC)c(O)c1OC
InChI:   InChI=1/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.326 g/mol  logS: -2.69992  SlogP: 2.83367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935104  Sterimol/B1: 2.14319  Sterimol/B2: 3.56805  Sterimol/B3: 4.52864
  Sterimol/B4: 7.36256  Sterimol/L: 16.6506 
 
 Surface and Volume Properties
  Accessible surface: 535.363  Positive charged surface: 394.396  Negative charged surface: 140.967  Volume: 284.875
  Hydrophobic surface: 414.458  Hydrophilic surface: 120.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.