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ALFAAESAR-ZINC00156571

 MMsINC code: MMs00020195
Type: Neutral
Formula: C10H12O4
SMILES:   O(C)c1cc(ccc1O)CCC(O)=O
InChI:   InChI=1/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -0.9861  SlogP: 1.41797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645144  Sterimol/B1: 2.17449  Sterimol/B2: 2.77039  Sterimol/B3: 2.92301
  Sterimol/B4: 7.17875  Sterimol/L: 12.5558 
 
 Surface and Volume Properties
  Accessible surface: 404.249  Positive charged surface: 274.227  Negative charged surface: 130.022  Volume: 183.75
  Hydrophobic surface: 247.401  Hydrophilic surface: 156.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00020196
ALFAAESAR-ZINC00156571