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PUBCHEM-ZINC02029846

 MMsINC code: MMs02858765
Type: Neutral
Formula: C5H12O
SMILES:   O(C(CC)C)C
InChI:   InChI=1/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.58937  SlogP: 1.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162535  Sterimol/B1: 2.62432  Sterimol/B2: 2.63169  Sterimol/B3: 2.8086
  Sterimol/B4: 4.76745  Sterimol/L: 8.69831 
 
 Surface and Volume Properties
  Accessible surface: 281.583  Positive charged surface: 226.867  Negative charged surface: 54.716  Volume: 111.5
  Hydrophobic surface: 232.528  Hydrophilic surface: 49.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.