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PUBCHEM-ZINC02030897

 MMsINC code: MMs02858890
Type: Neutral
Formula: C10H22O
SMILES:   OCC(CCCCC)CCC
InChI:   InChI=1/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -3.21007  SlogP: 2.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629536  Sterimol/B1: 2.67882  Sterimol/B2: 3.11811  Sterimol/B3: 3.39594
  Sterimol/B4: 6.03725  Sterimol/L: 13.7041 
 
 Surface and Volume Properties
  Accessible surface: 425.682  Positive charged surface: 341.609  Negative charged surface: 84.0727  Volume: 195.125
  Hydrophobic surface: 329.783  Hydrophilic surface: 95.899
 
 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.