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NCID-ZINC01603652

 MMsINC code: MMs02256297
Type: Neutral
Formula: C6H10O2
SMILES:   O=CC(CCC=O)C
InChI:   InChI=1/C6H10O2/c1-6(5-8)3-2-4-7/h4-6H,2-3H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: 0.17698  SlogP: 0.8005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160281  Sterimol/B1: 2.14443  Sterimol/B2: 2.61902  Sterimol/B3: 3.11139
  Sterimol/B4: 4.67642  Sterimol/L: 9.81523 
 
 Surface and Volume Properties
  Accessible surface: 299.512  Positive charged surface: 194.284  Negative charged surface: 105.227  Volume: 121.125
  Hydrophobic surface: 160.385  Hydrophilic surface: 139.127
 
 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.