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NCID-ZINC01571611

 MMsINC code: MMs02231638
Type: Neutral
Formula: C7H12O2
SMILES:   O=C(CCCC(=O)C)C
InChI:   InChI=1/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.23357  SlogP: 1.3347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471953  Sterimol/B1: 2.37526  Sterimol/B2: 2.37541  Sterimol/B3: 2.57071
  Sterimol/B4: 3.57906  Sterimol/L: 11.9721 
 
 Surface and Volume Properties
  Accessible surface: 339.092  Positive charged surface: 224.219  Negative charged surface: 114.873  Volume: 139.125
  Hydrophobic surface: 265.685  Hydrophilic surface: 73.407
 
 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.