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PUBCHEM-ZINC02566012

 MMsINC code: MMs02901955
Type: Neutral
Formula: C11H14O5
SMILES:   O(C)c1cc(cc(OC)c1O)CCC(O)=O
InChI:   InChI=1/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.228 g/mol  logS: -1.03648  SlogP: 1.42657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706463  Sterimol/B1: 2.35125  Sterimol/B2: 2.73636  Sterimol/B3: 2.95614
  Sterimol/B4: 9.50775  Sterimol/L: 12.8571 
 
 Surface and Volume Properties
  Accessible surface: 453.262  Positive charged surface: 338.432  Negative charged surface: 114.83  Volume: 209.75
  Hydrophobic surface: 289.456  Hydrophilic surface: 163.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02901956
PUBCHEM-ZINC02566012