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PUBCHEM-ZINC05761357

 MMsINC code: MMs03374623
Type: Neutral
Formula: C9H20O
SMILES:   OCCC(C(C(C)C)C)C
InChI:   InChI=1/C9H20O/c1-7(2)9(4)8(3)5-6-10/h7-10H,5-6H2,1-4H3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -3.0083  SlogP: 2.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181119  Sterimol/B1: 2.01088  Sterimol/B2: 2.93673  Sterimol/B3: 3.84741
  Sterimol/B4: 5.62204  Sterimol/L: 11.878 
 
 Surface and Volume Properties
  Accessible surface: 364.681  Positive charged surface: 267.155  Negative charged surface: 97.5254  Volume: 175.75
  Hydrophobic surface: 238.029  Hydrophilic surface: 126.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.