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PUBCHEM-ZINC05925562

 MMsINC code: MMs03446273
Type: Neutral
Formula: C6H10O2
SMILES:   O=CC(CC=O)CC
InChI:   InChI=1/C6H10O2/c1-2-6(5-8)3-4-7/h4-6H,2-3H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.48908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.13647  SlogP: 0.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190794  Sterimol/B1: 2.66602  Sterimol/B2: 3.19216  Sterimol/B3: 3.26705
  Sterimol/B4: 4.11997  Sterimol/L: 9.99852 
 
 Surface and Volume Properties
  Accessible surface: 298.05  Positive charged surface: 194.06  Negative charged surface: 103.99  Volume: 121.625
  Hydrophobic surface: 174.02  Hydrophilic surface: 124.03
 
 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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Ions/Tautomers related molecules: no related molecules available.