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PUBCHEM-ZINC06491647

 MMsINC code: MMs03765262
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(CCC(O)=O)C)C
InChI:   InChI=1/C6H12O3/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.43837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.13992  SlogP: 0.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796393  Sterimol/B1: 2.27302  Sterimol/B2: 2.64708  Sterimol/B3: 2.71997
  Sterimol/B4: 5.38506  Sterimol/L: 10.753 
 
 Surface and Volume Properties
  Accessible surface: 328.653  Positive charged surface: 246.616  Negative charged surface: 82.0372  Volume: 136.25
  Hydrophobic surface: 203.441  Hydrophilic surface: 125.212
 
 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


MMs03765263
PUBCHEM-ZINC06491647