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PUBCHEM-ZINC02564196

 MMsINC code: MMs02901663
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CCCC1(C)C
InChI:   InChI=1/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.64165  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462058  Sterimol/B1: 2.21667  Sterimol/B2: 2.60184  Sterimol/B3: 4.31309
  Sterimol/B4: 4.3963  Sterimol/L: 7.77977 
 
 Surface and Volume Properties
  Accessible surface: 294.05  Positive charged surface: 197.737  Negative charged surface: 96.3128  Volume: 127.125
  Hydrophobic surface: 220.451  Hydrophilic surface: 73.599
 
 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.