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ASINEX-ZINC00185753

 MMsINC code: MMs00087523
Type: Neutral
Formula: C12H14O4
SMILES:   O(CC(O)=O)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3,5-7H,1,4,8H2,2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.95309  SlogP: 1.88707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506843  Sterimol/B1: 2.4149  Sterimol/B2: 2.93937  Sterimol/B3: 3.1528
  Sterimol/B4: 7.40868  Sterimol/L: 14.463 
 
 Surface and Volume Properties
  Accessible surface: 465.755  Positive charged surface: 315.534  Negative charged surface: 150.222  Volume: 215.5
  Hydrophobic surface: 299.612  Hydrophilic surface: 166.143
 
 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


MMs00087524
ASINEX-ZINC00185753