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ASINEX-ZINC00197792

 MMsINC code: MMs00090562
Type: Neutral
Formula: C12H14O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C12H14O4/c1-8-7-9(16-2)3-4-10(8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.97377  SlogP: 2.05112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197887  Sterimol/B1: 2.13978  Sterimol/B2: 2.40444  Sterimol/B3: 2.50339
  Sterimol/B4: 6.90694  Sterimol/L: 15.0723 
 
 Surface and Volume Properties
  Accessible surface: 439.807  Positive charged surface: 297.393  Negative charged surface: 142.414  Volume: 212.25
  Hydrophobic surface: 310.726  Hydrophilic surface: 129.081
 
 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


MMs00090563
ASINEX-ZINC00197792