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FRINTON-ZINC02584520

 MMsINC code: MMs01728068
Type: Neutral
Formula: C8H14O2
SMILES:   O=C(CCC(=O)C)CCC
InChI:   InChI=1/C8H14O2/c1-3-4-8(10)6-5-7(2)9/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.08319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.74879  SlogP: 1.7248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384156  Sterimol/B1: 2.37507  Sterimol/B2: 2.37563  Sterimol/B3: 3.28069
  Sterimol/B4: 3.32933  Sterimol/L: 13.2174 
 
 Surface and Volume Properties
  Accessible surface: 365.959  Positive charged surface: 256.818  Negative charged surface: 109.141  Volume: 156.375
  Hydrophobic surface: 278.468  Hydrophilic surface: 87.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.