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NCID-ZINC01613077

 MMsINC code: MMs02263263
Type: Neutral
Formula: C7H16O2
SMILES:   OCCC(CCCO)C
InChI:   InChI=1/C7H16O2/c1-7(4-6-9)3-2-5-8/h7-9H,2-6H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.50776  SlogP: 0.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786222  Sterimol/B1: 2.06678  Sterimol/B2: 2.57503  Sterimol/B3: 3.24266
  Sterimol/B4: 4.7743  Sterimol/L: 12.8337 
 
 Surface and Volume Properties
  Accessible surface: 353.551  Positive charged surface: 280.185  Negative charged surface: 73.3668  Volume: 149.25
  Hydrophobic surface: 226.324  Hydrophilic surface: 127.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.