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PUBCHEM-ZINC05359988

 MMsINC code: MMs03248269
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(CC(C)C)C=O
InChI:   InChI=1/C6H10O2/c1-5(2)3-6(8)4-7/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -1.19401  SlogP: 0.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129311  Sterimol/B1: 2.1361  Sterimol/B2: 2.55859  Sterimol/B3: 3.28023
  Sterimol/B4: 4.68589  Sterimol/L: 10.136 
 
 Surface and Volume Properties
  Accessible surface: 297.896  Positive charged surface: 194.001  Negative charged surface: 103.895  Volume: 121
  Hydrophobic surface: 160.202  Hydrophilic surface: 137.694
 
 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.