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PUBCHEM-ZINC02525111

 MMsINC code: MMs02893465
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)CC(O)C)CCCC
InChI:   InChI=1/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.69592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.0495  SlogP: 1.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424288  Sterimol/B1: 2.52885  Sterimol/B2: 2.75862  Sterimol/B3: 2.89615
  Sterimol/B4: 3.59196  Sterimol/L: 14.5986 
 
 Surface and Volume Properties
  Accessible surface: 400.72  Positive charged surface: 295.262  Negative charged surface: 105.458  Volume: 169.375
  Hydrophobic surface: 275.918  Hydrophilic surface: 124.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.