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PUBCHEM-ZINC05925816

 MMsINC code: MMs03446507
Type: Neutral
Formula: C5H12O2
SMILES:   O(C(O)CC)CC
InChI:   InChI=1/C5H12O2/c1-3-5(6)7-4-2/h5-6H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.39992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.26756  SlogP: 0.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10425  Sterimol/B1: 2.74108  Sterimol/B2: 2.97665  Sterimol/B3: 3.18634
  Sterimol/B4: 3.52385  Sterimol/L: 10.7914 
 
 Surface and Volume Properties
  Accessible surface: 308.968  Positive charged surface: 235.207  Negative charged surface: 73.7612  Volume: 117.625
  Hydrophobic surface: 215.989  Hydrophilic surface: 92.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.