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ACROSORGANICS-ZINC00388413

 MMsINC code: MMs00006995
Type: Neutral
Formula: C7H8O3
SMILES:   o1cccc1COC(=O)C
InChI:   InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -1.52554  SlogP: 1.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103361  Sterimol/B1: 2.47101  Sterimol/B2: 2.71744  Sterimol/B3: 3.51357
  Sterimol/B4: 3.9401  Sterimol/L: 11.4851 
 
 Surface and Volume Properties
  Accessible surface: 335.306  Positive charged surface: 180.321  Negative charged surface: 154.985  Volume: 133.75
  Hydrophobic surface: 268.695  Hydrophilic surface: 66.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.