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ACROSORGANICS-ZINC01850920

 MMsINC code: MMs00012140
Type: Neutral
Formula: C9H18O
SMILES:   O=C(CCCCCC)CC
InChI:   InChI=1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.37991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.40103  SlogP: 2.9359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369528  Sterimol/B1: 2.3752  Sterimol/B2: 2.37584  Sterimol/B3: 2.681
  Sterimol/B4: 3.21243  Sterimol/L: 14.7769 
 
 Surface and Volume Properties
  Accessible surface: 397.443  Positive charged surface: 306.302  Negative charged surface: 91.1407  Volume: 174.625
  Hydrophobic surface: 323.977  Hydrophilic surface: 73.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.