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PUBCHEM-ZINC06036974

 MMsINC code: MMs03506948
Type: Neutral
Formula: C5H10O3
SMILES:   OC(C(C(O)=O)C)C
InChI:   InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.98328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.20526  SlogP: 0.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163036  Sterimol/B1: 2.3531  Sterimol/B2: 2.77318  Sterimol/B3: 2.98843
  Sterimol/B4: 5.00992  Sterimol/L: 8.42542 
 
 Surface and Volume Properties
  Accessible surface: 287.634  Positive charged surface: 195.054  Negative charged surface: 92.58  Volume: 114.25
  Hydrophobic surface: 122.781  Hydrophilic surface: 164.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03506949
PUBCHEM-ZINC06036974