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PUBCHEM-ZINC05924466

 MMsINC code: MMs03445640
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7881 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: 0.189329  Sterimol/B1: 2.57066  Sterimol/B2: 3.02307  Sterimol/B3: 3.4982
  Sterimol/B4: 3.89607  Sterimol/L: 10.116 
 
 Surface and Volume Properties
  Accessible surface: 297.884  Positive charged surface: 186.016  Negative charged surface: 111.868  Volume: 121.25
  Hydrophobic surface: 157.394  Hydrophilic surface: 140.49
 
 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.