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ASINEX-ZINC02526894

 MMsINC code: MMs00274391
Type: Neutral
Formula: C11H12O4
SMILES:   O1CC(Cc2cc(OC)ccc12)C(O)=O
InChI:   InChI=1/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.42183  SlogP: 1.33087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299695  Sterimol/B1: 2.91268  Sterimol/B2: 2.94438  Sterimol/B3: 3.12283
  Sterimol/B4: 4.75826  Sterimol/L: 14.1337 
 
 Surface and Volume Properties
  Accessible surface: 403.519  Positive charged surface: 284.81  Negative charged surface: 118.708  Volume: 192.125
  Hydrophobic surface: 294.375  Hydrophilic surface: 109.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00274392
ASINEX-ZINC02526894