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ENAMINE-ZINC03315295

 MMsINC code: MMs01366524
Type: Neutral
Formula: C17H18O6
SMILES:   o1c(C)c(cc1C)C(OCC(=O)c1cc(OC)ccc1OC)=O
InChI:   InChI=1/C17H18O6/c1-10-7-13(11(2)23-10)17(19)22-9-15(18)14-8-12(20-3)5-6-16(14)21-4/h5-8H,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -4.19205  SlogP: 2.95334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092996  Sterimol/B1: 2.5049  Sterimol/B2: 2.51168  Sterimol/B3: 4.16235
  Sterimol/B4: 7.24003  Sterimol/L: 17.0346 
 
 Surface and Volume Properties
  Accessible surface: 591.707  Positive charged surface: 401.855  Negative charged surface: 189.852  Volume: 298.625
  Hydrophobic surface: 504.117  Hydrophilic surface: 87.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.