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PUBCHEM-ZINC02556289

 MMsINC code: MMs02900453
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8117 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: 0.107554  Sterimol/B1: 2.77716  Sterimol/B2: 2.88223  Sterimol/B3: 3.3154
  Sterimol/B4: 4.79963  Sterimol/L: 11.2228 
 
 Surface and Volume Properties
  Accessible surface: 354.964  Positive charged surface: 299.986  Negative charged surface: 54.9772  Volume: 148.5
  Hydrophobic surface: 290.032  Hydrophilic surface: 64.932
 
 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.