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ENAMINE-ZINC02507915

 MMsINC code: MMs01251479
Type: Tautomer
Formula: C9H10O3
SMILES:   O(C)c1ccc(cc1C(O)=O)C
InChI:   InChI=1/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.87858  SlogP: 1.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026977  Sterimol/B1: 2.37753  Sterimol/B2: 2.51223  Sterimol/B3: 3.31046
  Sterimol/B4: 6.3985  Sterimol/L: 10.9323 
 
 Surface and Volume Properties
  Accessible surface: 358.518  Positive charged surface: 242.035  Negative charged surface: 116.482  Volume: 161.625
  Hydrophobic surface: 264.799  Hydrophilic surface: 93.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01251478
ENAMINE-ZINC02507915