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PUBCHEM-ZINC03636017

 MMsINC code: MMs03029796
Type: Neutral
Formula: C7H16O3
SMILES:   O(CCCO)CCOCC
InChI:   InChI=1/C7H16O3/c1-2-9-6-7-10-5-3-4-8/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.20226  SlogP: 0.4219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495886  Sterimol/B1: 2.27645  Sterimol/B2: 2.57372  Sterimol/B3: 3.25104
  Sterimol/B4: 5.52138  Sterimol/L: 13.725 
 
 Surface and Volume Properties
  Accessible surface: 401.645  Positive charged surface: 341.679  Negative charged surface: 59.9663  Volume: 161.875
  Hydrophobic surface: 314.805  Hydrophilic surface: 86.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.