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PUBCHEM-ZINC05650548

 MMsINC code: MMs03336848
Type: Neutral
Formula: C6H10O3
SMILES:   O(C(=O)CCC=O)CC
InChI:   InChI=1/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.66074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.12231  SlogP: 0.5286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499621  Sterimol/B1: 2.25149  Sterimol/B2: 2.51019  Sterimol/B3: 2.57351
  Sterimol/B4: 3.6771  Sterimol/L: 12.3359 
 
 Surface and Volume Properties
  Accessible surface: 332.711  Positive charged surface: 230.574  Negative charged surface: 102.137  Volume: 129.75
  Hydrophobic surface: 205.511  Hydrophilic surface: 127.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.