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PUBCHEM-ZINC05760876

 MMsINC code: MMs03374103
Type: Neutral
Formula: C4H10O2
SMILES:   O(C(C)C)CO
InChI:   InChI=1/C4H10O2/c1-4(2)6-3-5/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.14103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.10944  SlogP: 0.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157433  Sterimol/B1: 2.21615  Sterimol/B2: 2.51596  Sterimol/B3: 2.83689
  Sterimol/B4: 4.92556  Sterimol/L: 8.39443 
 
 Surface and Volume Properties
  Accessible surface: 274.102  Positive charged surface: 202.258  Negative charged surface: 71.8433  Volume: 100.125
  Hydrophobic surface: 152.077  Hydrophilic surface: 122.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.