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PUBCHEM-ZINC03107551

 MMsINC code: MMs02995142
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CCCC1CCCC
InChI:   InChI=1/C9H16O/c1-2-3-5-8-6-4-7-9(8)10/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.98554  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888869  Sterimol/B1: 3.00422  Sterimol/B2: 3.08521  Sterimol/B3: 3.47373
  Sterimol/B4: 3.81383  Sterimol/L: 11.9636 
 
 Surface and Volume Properties
  Accessible surface: 356.605  Positive charged surface: 267.801  Negative charged surface: 88.804  Volume: 162.375
  Hydrophobic surface: 299.386  Hydrophilic surface: 57.219
 
 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.