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NCID-ZINC01563492

 MMsINC code: MMs02225258
Type: Neutral
Formula: C5H10O4
SMILES:   OC(CC(O)=O)CCO
InChI:   InChI=1/C5H10O4/c6-2-1-4(7)3-5(8)9/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.73501  SlogP: -0.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996673  Sterimol/B1: 2.47118  Sterimol/B2: 2.73058  Sterimol/B3: 2.99739
  Sterimol/B4: 3.77551  Sterimol/L: 11.5619 
 
 Surface and Volume Properties
  Accessible surface: 313.135  Positive charged surface: 219.99  Negative charged surface: 93.1442  Volume: 123
  Hydrophobic surface: 126.472  Hydrophilic surface: 186.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02225259
NCID-ZINC01563492