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NCID-ZINC01615933

 MMsINC code: MMs02265549
Type: Neutral
Formula: C6H12O2
SMILES:   OCCCCC(=O)C
InChI:   InChI=1/C6H12O2/c1-6(8)4-2-3-5-7/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.48973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.01217  SlogP: 0.738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567155  Sterimol/B1: 2.3753  Sterimol/B2: 2.37541  Sterimol/B3: 2.57319
  Sterimol/B4: 3.51364  Sterimol/L: 11.868 
 
 Surface and Volume Properties
  Accessible surface: 322.718  Positive charged surface: 237.094  Negative charged surface: 85.6244  Volume: 127.75
  Hydrophobic surface: 232.719  Hydrophilic surface: 89.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.