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PUBCHEM-ZINC04521135

 MMsINC code: MMs03127680
Type: Neutral
Formula: C5H10O2
SMILES:   O(C(C)(C)C)C=O
InChI:   InChI=1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.87662  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.482909  Sterimol/B1: 2.22604  Sterimol/B2: 2.37512  Sterimol/B3: 3.92065
  Sterimol/B4: 4.87411  Sterimol/L: 8.6379 
 
 Surface and Volume Properties
  Accessible surface: 277.201  Positive charged surface: 173.064  Negative charged surface: 104.137  Volume: 109.875
  Hydrophobic surface: 146.845  Hydrophilic surface: 130.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.