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PUBCHEM-ZINC02044933

 MMsINC code: MMs02864495
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(CCCCCC)CO)C
InChI:   InChI=1/C9H20O2/c1-3-4-5-6-7-9(8-10)11-2/h9-10H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -2.1205  SlogP: 1.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051698  Sterimol/B1: 2.68578  Sterimol/B2: 2.79821  Sterimol/B3: 3.8439
  Sterimol/B4: 4.12193  Sterimol/L: 13.4781 
 
 Surface and Volume Properties
  Accessible surface: 417.459  Positive charged surface: 355.687  Negative charged surface: 61.7721  Volume: 186.75
  Hydrophobic surface: 340.685  Hydrophilic surface: 76.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.