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ACROSORGANICS-ZINC01648158

 MMsINC code: MMs00010169
Type: Neutral
Formula: C5H10O
SMILES:   O=C(CC)CC
InChI:   InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.46326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.34015  SlogP: 1.3755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911311  Sterimol/B1: 2.37524  Sterimol/B2: 2.37575  Sterimol/B3: 2.71269
  Sterimol/B4: 3.10637  Sterimol/L: 9.79346 
 
 Surface and Volume Properties
  Accessible surface: 275.654  Positive charged surface: 197.676  Negative charged surface: 77.9779  Volume: 102.5
  Hydrophobic surface: 203.046  Hydrophilic surface: 72.608
 
 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.