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FRINTON-ZINC02031650

 MMsINC code: MMs01727961
Type: Neutral
Formula: C5H12O
SMILES:   O(C(C)C)CC
InChI:   InChI=1/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.83338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.71481  SlogP: 1.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135262  Sterimol/B1: 2.46367  Sterimol/B2: 3.20806  Sterimol/B3: 3.39235
  Sterimol/B4: 3.77073  Sterimol/L: 9.4674 
 
 Surface and Volume Properties
  Accessible surface: 293.64  Positive charged surface: 220.06  Negative charged surface: 73.5798  Volume: 110.5
  Hydrophobic surface: 219.937  Hydrophilic surface: 73.703
 
 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.