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APOLLO-ZINC02559279

 MMsINC code: MMs00053685
Type: Neutral
Formula: C15H18O6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)CCC(O)=O
InChI:   InChI=1/C15H18O6/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11(16)6-7-14(17)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.303 g/mol  logS: -2.10643  SlogP: 2.1595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198196  Sterimol/B1: 2.03596  Sterimol/B2: 2.54203  Sterimol/B3: 3.05625
  Sterimol/B4: 9.17453  Sterimol/L: 17.644 
 
 Surface and Volume Properties
  Accessible surface: 562.73  Positive charged surface: 416.312  Negative charged surface: 146.418  Volume: 277.375
  Hydrophobic surface: 410.306  Hydrophilic surface: 152.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00053686
APOLLO-ZINC02559279