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ACROSORGANICS-ZINC03861284

 MMsINC code: MMs00015806
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CCC(CC1)C
InChI:   InChI=1/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.97195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.26855  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208807  Sterimol/B1: 2.78166  Sterimol/B2: 2.93699  Sterimol/B3: 3.62271
  Sterimol/B4: 3.62407  Sterimol/L: 9.03292 
 
 Surface and Volume Properties
  Accessible surface: 294.933  Positive charged surface: 209.09  Negative charged surface: 85.8439  Volume: 125.375
  Hydrophobic surface: 230.211  Hydrophilic surface: 64.722
 
 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.