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ACROSORGANICS-ZINC01577378

 MMsINC code: MMs00009454
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCC(CC1)CC
InChI:   InChI=1/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.78377  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158513  Sterimol/B1: 2.67653  Sterimol/B2: 3.20746  Sterimol/B3: 3.62747
  Sterimol/B4: 4.09734  Sterimol/L: 10.4499 
 
 Surface and Volume Properties
  Accessible surface: 320.17  Positive charged surface: 225.771  Negative charged surface: 94.3982  Volume: 142.25
  Hydrophobic surface: 252.788  Hydrophilic surface: 67.382
 
 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.