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PUBCHEM-ZINC04794590

 MMsINC code: MMs03172093
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(CC(O)=O)C)C
InChI:   InChI=1/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.40694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.06185  SlogP: 0.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110188  Sterimol/B1: 2.2707  Sterimol/B2: 2.64186  Sterimol/B3: 2.75177
  Sterimol/B4: 5.38362  Sterimol/L: 9.29259 
 
 Surface and Volume Properties
  Accessible surface: 299.413  Positive charged surface: 223.719  Negative charged surface: 75.6944  Volume: 117.25
  Hydrophobic surface: 179.465  Hydrophilic surface: 119.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03172094
PUBCHEM-ZINC04794590