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PUBCHEM-ZINC02164167

 MMsINC code: MMs02878338
Type: Neutral
Formula: C9H20O
SMILES:   OC(C(CC)C)CCCC
InChI:   InChI=1/C9H20O/c1-4-6-7-9(10)8(3)5-2/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.19339  SlogP: 2.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070726  Sterimol/B1: 2.77824  Sterimol/B2: 3.16276  Sterimol/B3: 3.61589
  Sterimol/B4: 3.63608  Sterimol/L: 13.4254 
 
 Surface and Volume Properties
  Accessible surface: 382.279  Positive charged surface: 290.051  Negative charged surface: 92.2281  Volume: 178.75
  Hydrophobic surface: 284.36  Hydrophilic surface: 97.919
 
 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.