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PUBCHEM-ZINC02036787

 MMsINC code: MMs02861431
Type: Neutral
Formula: C9H18O
SMILES:   O=CC(CCCCCC)C
InChI:   InChI=1/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.84393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.61009  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639893  Sterimol/B1: 2.83349  Sterimol/B2: 2.992  Sterimol/B3: 3.12717
  Sterimol/B4: 3.51251  Sterimol/L: 13.516 
 
 Surface and Volume Properties
  Accessible surface: 389.621  Positive charged surface: 290.24  Negative charged surface: 99.3813  Volume: 172.75
  Hydrophobic surface: 288.787  Hydrophilic surface: 100.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.