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PUBCHEM-ZINC00403467

 MMsINC code: MMs02676527
Type: Neutral
Formula: C11H14O4
SMILES:   O(CC)c1cc(OCC)ccc1C(O)=O
InChI:   InChI=1/C11H14O4/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/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)=48.9262 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: 0.0232168  Sterimol/B1: 2.37538  Sterimol/B2: 2.37607  Sterimol/B3: 3.57597
  Sterimol/B4: 6.85905  Sterimol/L: 13.0827 
 
 Surface and Volume Properties
  Accessible surface: 440.323  Positive charged surface: 306.491  Negative charged surface: 133.832  Volume: 203.75
  Hydrophobic surface: 296.16  Hydrophilic surface: 144.163
 
 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


MMs02676528
PUBCHEM-ZINC00403467