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PUBCHEM-ZINC02528298

 MMsINC code: MMs02893879
Type: Neutral
Formula: C10H22O
SMILES:   OC(CCC(C)C)CCCC
InChI:   InChI=1/C10H22O/c1-4-5-6-10(11)8-7-9(2)3/h9-11H,4-8H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -3.02206  SlogP: 2.9737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602376  Sterimol/B1: 3.07078  Sterimol/B2: 3.14853  Sterimol/B3: 3.37398
  Sterimol/B4: 3.7332  Sterimol/L: 14.6947 
 
 Surface and Volume Properties
  Accessible surface: 423.378  Positive charged surface: 328.443  Negative charged surface: 94.9342  Volume: 195.875
  Hydrophobic surface: 325.131  Hydrophilic surface: 98.247
 
 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.