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PUBCHEM-ZINC05761361

 MMsINC code: MMs03374628
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6508 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: 0.25639  Sterimol/B1: 2.30913  Sterimol/B2: 2.63879  Sterimol/B3: 4.13412
  Sterimol/B4: 5.67561  Sterimol/L: 10.6597 
 
 Surface and Volume Properties
  Accessible surface: 361.264  Positive charged surface: 264.867  Negative charged surface: 96.3978  Volume: 178.25
  Hydrophobic surface: 235.1  Hydrophilic surface: 126.164
 
 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.