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MDPI-ZINC03851553

 MMsINC code: MMs02183364
Type: Neutral
Formula: C8H8O3
SMILES:   O(C)C=1C(=O)C=CC=CC=1O
InChI:   InChI=1/C8H8O3/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.34868  SlogP: 1.0975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422509  Sterimol/B1: 2.4407  Sterimol/B2: 2.83546  Sterimol/B3: 4.16233
  Sterimol/B4: 4.64745  Sterimol/L: 10.2812 
 
 Surface and Volume Properties
  Accessible surface: 324.023  Positive charged surface: 207.889  Negative charged surface: 116.134  Volume: 142.875
  Hydrophobic surface: 239.777  Hydrophilic surface: 84.246
 
 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.