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ACROSORGANICS-ZINC01699949

 MMsINC code: MMs00011338
Type: Neutral
Formula: C5H10O
SMILES:   O=C(C(C)C)C
InChI:   InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.94688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.34015  SlogP: 1.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211511  Sterimol/B1: 2.46938  Sterimol/B2: 2.78257  Sterimol/B3: 3.2882
  Sterimol/B4: 4.57783  Sterimol/L: 8.14143 
 
 Surface and Volume Properties
  Accessible surface: 268.399  Positive charged surface: 176.799  Negative charged surface: 91.6001  Volume: 102.625
  Hydrophobic surface: 194.214  Hydrophilic surface: 74.185
 
 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.