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PUBCHEM-ZINC05922004

 MMsINC code: MMs03444330
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(C(CC)C)C=O
InChI:   InChI=1/C6H10O2/c1-3-5(2)6(8)4-7/h4-5H,3H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.88056  SlogP: 0.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181142  Sterimol/B1: 2.57224  Sterimol/B2: 3.06505  Sterimol/B3: 3.37703
  Sterimol/B4: 3.81264  Sterimol/L: 10.1376 
 
 Surface and Volume Properties
  Accessible surface: 297.642  Positive charged surface: 185.457  Negative charged surface: 112.185  Volume: 121.25
  Hydrophobic surface: 157.188  Hydrophilic surface: 140.454
 
 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.