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MDPI-ZINC03851557

 MMsINC code: MMs02183367
Type: Neutral
Formula: C9H10O3
SMILES:   O(C)C=1C(=O)C(=CC=CC=1O)C
InChI:   InChI=1/C9H10O3/c1-6-4-3-5-7(10)9(12-2)8(6)11/h3-5,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.36563  SlogP: 1.4876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519613  Sterimol/B1: 2.39683  Sterimol/B2: 2.45555  Sterimol/B3: 2.81223
  Sterimol/B4: 6.29202  Sterimol/L: 10.0809 
 
 Surface and Volume Properties
  Accessible surface: 346.014  Positive charged surface: 232.163  Negative charged surface: 113.851  Volume: 160.875
  Hydrophobic surface: 271.956  Hydrophilic surface: 74.058
 
 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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Ions/Tautomers related molecules: no related molecules available.