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ACROSORGANICS-ZINC03861345

 MMsINC code: MMs00015855
Type: Neutral
Formula: C5H4O2
SMILES:   o1cccc1C=O
InChI:   InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.085 g/mol  logS: -1.14256  SlogP: 1.0921  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.73432e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 2.97935
  Sterimol/B4: 3.49589  Sterimol/L: 8.27021 
 
 Surface and Volume Properties
  Accessible surface: 247.02  Positive charged surface: 121.899  Negative charged surface: 125.122  Volume: 90.25
  Hydrophobic surface: 169.879  Hydrophilic surface: 77.141
 
 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.