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PUBCHEM-ZINC04521858

 MMsINC code: MMs03127965
Type: Neutral
Formula: C7H14O3
SMILES:   O1CCCCC1OCCO
InChI:   InChI=1/C7H14O3/c8-4-6-10-7-3-1-2-5-9-7/h7-8H,1-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.30816  SlogP: 0.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793305  Sterimol/B1: 2.57071  Sterimol/B2: 2.6934  Sterimol/B3: 3.20523
  Sterimol/B4: 4.8512  Sterimol/L: 11.5562 
 
 Surface and Volume Properties
  Accessible surface: 354.248  Positive charged surface: 299.271  Negative charged surface: 54.9765  Volume: 149.625
  Hydrophobic surface: 289.602  Hydrophilic surface: 64.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.