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PUBCHEM-ZINC02560456

 MMsINC code: MMs02901072
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(C)(C)C)C(O)=O
InChI:   InChI=1/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.68347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.64483  SlogP: 1.4795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351472  Sterimol/B1: 2.11556  Sterimol/B2: 2.37478  Sterimol/B3: 3.88159
  Sterimol/B4: 4.87445  Sterimol/L: 9.2768 
 
 Surface and Volume Properties
  Accessible surface: 292.132  Positive charged surface: 185.467  Negative charged surface: 106.665  Volume: 116.375
  Hydrophobic surface: 134.628  Hydrophilic surface: 157.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.