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PUBCHEM-ZINC02522741

 MMsINC code: MMs02893360
Type: Neutral
Formula: C8H18O
SMILES:   OCCCCC(CC)C
InChI:   InChI=1/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.49308  SlogP: 2.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734079  Sterimol/B1: 2.57221  Sterimol/B2: 3.10777  Sterimol/B3: 3.3415
  Sterimol/B4: 3.71741  Sterimol/L: 13.1379 
 
 Surface and Volume Properties
  Accessible surface: 365.565  Positive charged surface: 287.408  Negative charged surface: 78.1568  Volume: 161.25
  Hydrophobic surface: 270.538  Hydrophilic surface: 95.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.