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CHEMBLOCK-ZINC01235150

 MMsINC code: MMs00517891
Type: Tautomer
Formula: C6H8O2
SMILES:   O=C1CCCC1C=O
InChI:   InChI=1/C6H8O2/c7-4-5-2-1-3-6(5)8/h4-5H,1-3H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.07552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.14522  SlogP: 0.5545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264643  Sterimol/B1: 2.90798  Sterimol/B2: 2.92393  Sterimol/B3: 2.99681
  Sterimol/B4: 4.73615  Sterimol/L: 8.56881 
 
 Surface and Volume Properties
  Accessible surface: 282.486  Positive charged surface: 178.746  Negative charged surface: 103.741  Volume: 111.625
  Hydrophobic surface: 178.524  Hydrophilic surface: 103.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00517890
CHEMBLOCK-ZINC01235150