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PUBCHEM-ZINC05766413

 MMsINC code: MMs03379571
Type: Neutral
Formula: C9H14O
SMILES:   O=C(C)C=1CCCCC=1C
InChI:   InChI=1/C9H14O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.03163  SlogP: 2.4659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1712  Sterimol/B1: 2.18684  Sterimol/B2: 3.16848  Sterimol/B3: 3.17554
  Sterimol/B4: 5.88127  Sterimol/L: 9.80158 
 
 Surface and Volume Properties
  Accessible surface: 339.171  Positive charged surface: 235.657  Negative charged surface: 103.514  Volume: 155.625
  Hydrophobic surface: 304.607  Hydrophilic surface: 34.564
 
 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.