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PUBCHEM-ZINC06036984

 MMsINC code: MMs03506957
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(C(CC(O)=O)c1ccccc1)C
InChI:   InChI=1/C12H14O4/c1-8(12(15)16)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.25176  SlogP: 1.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281254  Sterimol/B1: 2.32231  Sterimol/B2: 4.08858  Sterimol/B3: 5.01207
  Sterimol/B4: 5.2604  Sterimol/L: 12.1029 
 
 Surface and Volume Properties
  Accessible surface: 409.682  Positive charged surface: 241.075  Negative charged surface: 168.607  Volume: 208.5
  Hydrophobic surface: 226.516  Hydrophilic surface: 183.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03506958
PUBCHEM-ZINC06036984