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PUBCHEM-ZINC06037432

 MMsINC code: MMs03507476
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCC(CC1C)C
InChI:   InChI=1/C8H14O/c1-6-3-4-8(9)7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.47032  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298569  Sterimol/B1: 2.92989  Sterimol/B2: 3.08299  Sterimol/B3: 3.38804
  Sterimol/B4: 4.90492  Sterimol/L: 8.88305 
 
 Surface and Volume Properties
  Accessible surface: 314.647  Positive charged surface: 219.222  Negative charged surface: 95.4245  Volume: 142.75
  Hydrophobic surface: 235.43  Hydrophilic surface: 79.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.