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ACROSORGANICS-ZINC01555582

 MMsINC code: MMs00009180
Type: Neutral
Formula: C5H8O
SMILES:   OC(C#C)(C)C
InChI:   InChI=1/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.20913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.96107  SlogP: 0.390508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353106  Sterimol/B1: 2.37478  Sterimol/B2: 2.53319  Sterimol/B3: 3.84167
  Sterimol/B4: 4.87445  Sterimol/L: 8.30065 
 
 Surface and Volume Properties
  Accessible surface: 268.692  Positive charged surface: 146.327  Negative charged surface: 122.365  Volume: 101
  Hydrophobic surface: 181.847  Hydrophilic surface: 86.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.