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ENAMINE-ZINC03352140

 MMsINC code: MMs01390283
Type: Neutral
Formula: C15H16O6
SMILES:   O1CCC(OC(=O)\C=C\c2cc(OC)ccc2OC)C1=O
InChI:   InChI=1/C15H16O6/c1-18-11-4-5-12(19-2)10(9-11)3-6-14(16)21-13-7-8-20-15(13)17/h3-6,9,13H,7-8H2,1-2H3/b6-3+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.287 g/mol  logS: -3.13197  SlogP: 1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252219  Sterimol/B1: 2.57376  Sterimol/B2: 3.31952  Sterimol/B3: 3.60774
  Sterimol/B4: 9.24021  Sterimol/L: 15.5957 
 
 Surface and Volume Properties
  Accessible surface: 544.049  Positive charged surface: 374.663  Negative charged surface: 169.386  Volume: 268
  Hydrophobic surface: 427.875  Hydrophilic surface: 116.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.