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ENAMINE-ZINC04218859

 MMsINC code: MMs01535915
Type: Tautomer
Formula: C8H10O3
SMILES:   o1c(C)c(C(O)=O)c(C)c1C
InChI:   InChI=1/C8H10O3/c1-4-5(2)11-6(3)7(4)8(9)10/h1-3H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.74018  SlogP: 1.90306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823359  Sterimol/B1: 2.26111  Sterimol/B2: 2.8063  Sterimol/B3: 2.92799
  Sterimol/B4: 6.16088  Sterimol/L: 9.10093 
 
 Surface and Volume Properties
  Accessible surface: 350.309  Positive charged surface: 194.211  Negative charged surface: 156.099  Volume: 150.875
  Hydrophobic surface: 254.268  Hydrophilic surface: 96.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01535914
ENAMINE-ZINC04218859