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NCID-ZINC01591816

 MMsINC code: MMs02246374
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)CCOC)CCC
InChI:   InChI=1/C7H14O3/c1-3-5-10-7(8)4-6-9-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.55225  SlogP: 0.9761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314023  Sterimol/B1: 2.37518  Sterimol/B2: 2.37567  Sterimol/B3: 2.66704
  Sterimol/B4: 3.22197  Sterimol/L: 14.4751 
 
 Surface and Volume Properties
  Accessible surface: 382.655  Positive charged surface: 308.16  Negative charged surface: 74.4956  Volume: 156.25
  Hydrophobic surface: 310.084  Hydrophilic surface: 72.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.