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PUBCHEM-ZINC06020365

 MMsINC code: MMs03495432
Type: Neutral
Formula: C5H10O3
SMILES:   OC(=O)CC(CO)C
InChI:   InChI=1/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.36413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.3307  SlogP: 0.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123864  Sterimol/B1: 2.04667  Sterimol/B2: 2.56937  Sterimol/B3: 3.16455
  Sterimol/B4: 4.71274  Sterimol/L: 10.327 
 
 Surface and Volume Properties
  Accessible surface: 293.149  Positive charged surface: 208.352  Negative charged surface: 84.7968  Volume: 114.75
  Hydrophobic surface: 133.311  Hydrophilic surface: 159.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03495433
PUBCHEM-ZINC06020365