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PUBCHEM-ZINC05972865

 MMsINC code: MMs03468393
Type: Neutral
Formula: C9H20O2
SMILES:   OC(C(O)C)(CCC)CCC
InChI:   InChI=1/C9H20O2/c1-4-6-9(11,7-5-2)8(3)10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -1.60107  SlogP: 1.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188299  Sterimol/B1: 2.44169  Sterimol/B2: 3.13668  Sterimol/B3: 3.73957
  Sterimol/B4: 6.86478  Sterimol/L: 11.2403 
 
 Surface and Volume Properties
  Accessible surface: 385.773  Positive charged surface: 291.055  Negative charged surface: 94.7178  Volume: 185.25
  Hydrophobic surface: 258.622  Hydrophilic surface: 127.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.