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PUBCHEM-ZINC06443135

 MMsINC code: MMs03733306
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(CC(Cc1ccccc1)C)C(O)=O
InChI:   InChI=1/C13H16O4/c1-9(7-10-5-3-2-4-6-10)8-11(12(14)15)13(16)17/h2-6,9,11H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.71373  SlogP: 2.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10347  Sterimol/B1: 2.22116  Sterimol/B2: 2.52761  Sterimol/B3: 4.63657
  Sterimol/B4: 5.39681  Sterimol/L: 14.4278 
 
 Surface and Volume Properties
  Accessible surface: 451.025  Positive charged surface: 266.995  Negative charged surface: 184.03  Volume: 228.25
  Hydrophobic surface: 266.791  Hydrophilic surface: 184.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03733307
PUBCHEM-ZINC06443135