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PUBCHEM-ZINC02042342

 MMsINC code: MMs02863519
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CCC)CCC(OC)C
InChI:   InChI=1/C9H18O3/c1-4-5-9(10)12-7-6-8(2)11-3/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.39468  SlogP: 1.7547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328679  Sterimol/B1: 2.56898  Sterimol/B2: 2.81299  Sterimol/B3: 3.63217
  Sterimol/B4: 4.10265  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 427.45  Positive charged surface: 334.802  Negative charged surface: 92.6479  Volume: 189.375
  Hydrophobic surface: 339.389  Hydrophilic surface: 88.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.