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NCID-ZINC01581420

 MMsINC code: MMs02238790
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(C(C(C)c1ccccc1)C)C(O)=O
InChI:   InChI=1/C13H16O4/c1-8(10-6-4-3-5-7-10)9(2)11(12(14)15)13(16)17/h3-9,11H,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.71373  SlogP: 2.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197777  Sterimol/B1: 1.969  Sterimol/B2: 3.41522  Sterimol/B3: 4.37974
  Sterimol/B4: 5.6687  Sterimol/L: 13.0116 
 
 Surface and Volume Properties
  Accessible surface: 434.137  Positive charged surface: 259.069  Negative charged surface: 175.067  Volume: 226.625
  Hydrophobic surface: 246.327  Hydrophilic surface: 187.81
 
 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


MMs02238791
NCID-ZINC01581420