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ASINEX-ZINC00249046

 MMsINC code: MMs00099115
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(Cc1cc(ccc1)C)CC(O)=O
InChI:   InChI=1/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.52391  SlogP: 1.71299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182457  Sterimol/B1: 2.56245  Sterimol/B2: 3.08876  Sterimol/B3: 4.75297
  Sterimol/B4: 5.29636  Sterimol/L: 11.3034 
 
 Surface and Volume Properties
  Accessible surface: 436.561  Positive charged surface: 255.658  Negative charged surface: 180.903  Volume: 210.625
  Hydrophobic surface: 262.725  Hydrophilic surface: 173.836
 
 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


MMs00099116
ASINEX-ZINC00249046