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PUBCHEM-ZINC05820849

 MMsINC code: MMs03399871
Type: Neutral
Formula: C9H20O
SMILES:   OCC(CCCCC)CC
InChI:   InChI=1/C9H20O/c1-3-5-6-7-9(4-2)8-10/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.69485  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631843  Sterimol/B1: 2.91311  Sterimol/B2: 2.98805  Sterimol/B3: 3.79545
  Sterimol/B4: 4.08216  Sterimol/L: 12.9262 
 
 Surface and Volume Properties
  Accessible surface: 389.681  Positive charged surface: 315.046  Negative charged surface: 74.6348  Volume: 179.125
  Hydrophobic surface: 305.052  Hydrophilic surface: 84.629
 
 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.