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PUBCHEM-ZINC05308101

 MMsINC code: MMs03236177
Type: Neutral
Formula: C9H16O
SMILES:   O=CC1(CCCC1)CCC
InChI:   InChI=1/C9H16O/c1-2-5-9(8-10)6-3-4-7-9/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.1946  SlogP: 2.5458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217164  Sterimol/B1: 2.64599  Sterimol/B2: 3.35088  Sterimol/B3: 3.56848
  Sterimol/B4: 4.45372  Sterimol/L: 10.6458 
 
 Surface and Volume Properties
  Accessible surface: 341.543  Positive charged surface: 256.464  Negative charged surface: 85.0788  Volume: 160.875
  Hydrophobic surface: 278.601  Hydrophilic surface: 62.942
 
 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.