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PUBCHEM-ZINC02530984

 MMsINC code: MMs02894696
Type: Neutral
Formula: C11H14O4
SMILES:   O(CC)c1cccc(OCC)c1C(O)=O
InChI:   InChI=1/C11H14O4/c1-3-14-8-6-5-7-9(15-4-2)10(8)11(12)13/h5-7H,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)=51.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.10946  SlogP: 2.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316417  Sterimol/B1: 2.81159  Sterimol/B2: 2.92397  Sterimol/B3: 4.38509
  Sterimol/B4: 5.43501  Sterimol/L: 14.3986 
 
 Surface and Volume Properties
  Accessible surface: 447.472  Positive charged surface: 294.479  Negative charged surface: 152.993  Volume: 205.25
  Hydrophobic surface: 303.348  Hydrophilic surface: 144.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02894697
PUBCHEM-ZINC02530984