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PUBCHEM-ZINC01853124

 MMsINC code: MMs02826905
Type: Neutral
Formula: C13H16O4
SMILES:   O(C(CC)c1ccc(cc1)C)C(=O)CC(O)=O
InChI:   InChI=1/C13H16O4/c1-3-11(17-13(16)8-12(14)15)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.64727  SlogP: 2.55952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836081  Sterimol/B1: 2.3622  Sterimol/B2: 2.65883  Sterimol/B3: 3.96849
  Sterimol/B4: 6.4567  Sterimol/L: 15.0851 
 
 Surface and Volume Properties
  Accessible surface: 470.542  Positive charged surface: 297.043  Negative charged surface: 173.499  Volume: 231.75
  Hydrophobic surface: 339.259  Hydrophilic surface: 131.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02826906
PUBCHEM-ZINC01853124