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PUBCHEM-ZINC05648000

 MMsINC code: MMs03334732
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C)CCOCCC
InChI:   InChI=1/C7H14O3/c1-3-4-9-5-6-10-7(2)8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.67769  SlogP: 0.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538542  Sterimol/B1: 2.73455  Sterimol/B2: 2.84239  Sterimol/B3: 3.0596
  Sterimol/B4: 4.6415  Sterimol/L: 12.7724 
 
 Surface and Volume Properties
  Accessible surface: 388.462  Positive charged surface: 293.047  Negative charged surface: 95.4144  Volume: 157.125
  Hydrophobic surface: 310.891  Hydrophilic surface: 77.571
 
 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.