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PUBCHEM-ZINC05924729

 MMsINC code: MMs03445770
Type: Neutral
Formula: C10H22O
SMILES:   OCCC(CCC(CC)C)C
InChI:   InChI=1/C10H22O/c1-4-9(2)5-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -3.52352  SlogP: 2.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932367  Sterimol/B1: 2.45032  Sterimol/B2: 2.92186  Sterimol/B3: 3.52265
  Sterimol/B4: 3.94073  Sterimol/L: 14.3264 
 
 Surface and Volume Properties
  Accessible surface: 411.147  Positive charged surface: 314.891  Negative charged surface: 96.2569  Volume: 195.875
  Hydrophobic surface: 297.54  Hydrophilic surface: 113.607
 
 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.