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ACROSORGANICS-ZINC00156673

 MMsINC code: MMs00005474
Type: Neutral
Formula: C11H14O4
SMILES:   O(CC)c1cc(ccc1OCC)C(O)=O
InChI:   InChI=1/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)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)=47.6713 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: 0.0307722  Sterimol/B1: 2.3778  Sterimol/B2: 2.37794  Sterimol/B3: 4.95882
  Sterimol/B4: 6.34832  Sterimol/L: 12.6225 
 
 Surface and Volume Properties
  Accessible surface: 445.69  Positive charged surface: 303.693  Negative charged surface: 141.998  Volume: 202.875
  Hydrophobic surface: 292.012  Hydrophilic surface: 153.678
 
 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


MMs00005475
ACROSORGANICS-ZINC00156673