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MDPI-ZINC04701528

 MMsINC code: MMs02187611
Type: Neutral
Formula: C7H6O3
SMILES:   o1cccc1\C=C/C(O)=O
InChI:   InChI=1/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.122 g/mol  logS: -1.61167  SlogP: 1.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571537  Sterimol/B1: 2.27412  Sterimol/B2: 2.811  Sterimol/B3: 3.36753
  Sterimol/B4: 4.20176  Sterimol/L: 10.0617 
 
 Surface and Volume Properties
  Accessible surface: 306.019  Positive charged surface: 160.904  Negative charged surface: 145.115  Volume: 126.125
  Hydrophobic surface: 215.503  Hydrophilic surface: 90.516
 
 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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Ions/Tautomers related molecules: no related molecules available.