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CHEMBLOCK-ZINC00089068

 MMsINC code: MMs00495913
Type: Neutral
Formula: C12H14O4
SMILES:   O1CC(COC1c1ccccc1)(C(O)=O)C
InChI:   InChI=1/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.62738  SlogP: 1.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13158  Sterimol/B1: 3.22753  Sterimol/B2: 3.41718  Sterimol/B3: 4.19282
  Sterimol/B4: 4.5124  Sterimol/L: 12.826 
 
 Surface and Volume Properties
  Accessible surface: 424.782  Positive charged surface: 272.237  Negative charged surface: 152.545  Volume: 209.875
  Hydrophobic surface: 322.7  Hydrophilic surface: 102.082
 
 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


MMs00495914
CHEMBLOCK-ZINC00089068