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PUBCHEM-ZINC02168665

 MMsINC code: MMs02879544
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CO)CCCC
InChI:   InChI=1/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.84037  SlogP: 0.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406741  Sterimol/B1: 2.20064  Sterimol/B2: 2.37512  Sterimol/B3: 2.37578
  Sterimol/B4: 3.6628  Sterimol/L: 13.057 
 
 Surface and Volume Properties
  Accessible surface: 345.103  Positive charged surface: 259.627  Negative charged surface: 85.476  Volume: 136.625
  Hydrophobic surface: 223.892  Hydrophilic surface: 121.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.