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PUBCHEM-ZINC02015536

 MMsINC code: MMs02851837
Type: Neutral
Formula: C9H20O3
SMILES:   O(CC(O)C)CCOCCCC
InChI:   InChI=1/C9H20O3/c1-3-4-5-11-6-7-12-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -1.04469  SlogP: 1.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410242  Sterimol/B1: 2.37851  Sterimol/B2: 2.8011  Sterimol/B3: 3.24498
  Sterimol/B4: 5.8075  Sterimol/L: 15.0925 
 
 Surface and Volume Properties
  Accessible surface: 456.537  Positive charged surface: 374.358  Negative charged surface: 82.1784  Volume: 198
  Hydrophobic surface: 356.756  Hydrophilic surface: 99.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.