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ACROSORGANICS-ZINC00896832

 MMsINC code: MMs00008214
Type: Neutral
Formula: C5H10O
SMILES:   O=CCC(C)C
InChI:   InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.78443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.86266  SlogP: 1.2314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246751  Sterimol/B1: 2.70494  Sterimol/B2: 2.87155  Sterimol/B3: 2.93422
  Sterimol/B4: 4.12244  Sterimol/L: 8.65437 
 
 Surface and Volume Properties
  Accessible surface: 266.624  Positive charged surface: 183.432  Negative charged surface: 83.1919  Volume: 102.375
  Hydrophobic surface: 169.544  Hydrophilic surface: 97.08
 
 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.