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CHEMBRIDGE-ZINC02866203

 MMsINC code: MMs00729536
Type: Neutral
Formula: C12H16O4
SMILES:   O(CC)c1cc(ccc1OCCC)C(O)=O
InChI:   InChI=1/C12H16O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.31123  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259381  Sterimol/B1: 2.37714  Sterimol/B2: 2.38188  Sterimol/B3: 5.46669
  Sterimol/B4: 6.01583  Sterimol/L: 13.6394 
 
 Surface and Volume Properties
  Accessible surface: 476.357  Positive charged surface: 324.138  Negative charged surface: 152.219  Volume: 220.625
  Hydrophobic surface: 322.667  Hydrophilic surface: 153.69
 
 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


MMs00729537
CHEMBRIDGE-ZINC02866203