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PUBCHEM-ZINC02168402

 MMsINC code: MMs02879511
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(CCC)C)C
InChI:   InChI=1/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.37059  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122588  Sterimol/B1: 2.69096  Sterimol/B2: 3.01627  Sterimol/B3: 3.2557
  Sterimol/B4: 4.11229  Sterimol/L: 10.8583 
 
 Surface and Volume Properties
  Accessible surface: 323.116  Positive charged surface: 221.427  Negative charged surface: 101.689  Volume: 137.625
  Hydrophobic surface: 247.641  Hydrophilic surface: 75.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.