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CHEMBRIDGE-ZINC02875549

 MMsINC code: MMs00731706
Type: Neutral
Formula: C12H16O4
SMILES:   O(CCCC)c1ccc(cc1OC)C(O)=O
InChI:   InChI=1/C12H16O4/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/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)=49.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.49924  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191683  Sterimol/B1: 2.37835  Sterimol/B2: 2.38004  Sterimol/B3: 4.57457
  Sterimol/B4: 5.64901  Sterimol/L: 15.1068 
 
 Surface and Volume Properties
  Accessible surface: 470.988  Positive charged surface: 340.027  Negative charged surface: 130.961  Volume: 224.5
  Hydrophobic surface: 338.142  Hydrophilic surface: 132.846
 
 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


MMs00731707
CHEMBRIDGE-ZINC02875549