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CHEMBLOCK-ZINC00103350

 MMsINC code: MMs00497831
Type: Neutral
Formula: C12H16O4
SMILES:   O(CC)c1cc(ccc1OCC)CC(O)=O
InChI:   InChI=1/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.17093  SlogP: 2.11107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677002  Sterimol/B1: 3.06654  Sterimol/B2: 3.11031  Sterimol/B3: 3.22765
  Sterimol/B4: 7.76184  Sterimol/L: 13.6817 
 
 Surface and Volume Properties
  Accessible surface: 474.615  Positive charged surface: 335.66  Negative charged surface: 138.955  Volume: 220.375
  Hydrophobic surface: 322.48  Hydrophilic surface: 152.135
 
 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


MMs00497832
CHEMBLOCK-ZINC00103350