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ACROSORGANICS-ZINC01648266

 MMsINC code: MMs00010211
Type: Neutral
Formula: C5H6O2
SMILES:   o1cccc1CO
InChI:   InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.90747  SlogP: 1.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706537  Sterimol/B1: 2.4809  Sterimol/B2: 2.64054  Sterimol/B3: 2.99029
  Sterimol/B4: 3.50056  Sterimol/L: 8.88473 
 
 Surface and Volume Properties
  Accessible surface: 264.913  Positive charged surface: 148.067  Negative charged surface: 116.846  Volume: 97.25
  Hydrophobic surface: 187.253  Hydrophilic surface: 77.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.