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PUBCHEM-ZINC01845825

 MMsINC code: MMs02823897
Type: Neutral
Formula: C9H16O
SMILES:   O=C(CCC(=C(C)C)C)C
InChI:   InChI=1/C9H16O/c1-7(2)8(3)5-6-9(4)10/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.80742  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12441  Sterimol/B1: 2.41365  Sterimol/B2: 3.8716  Sterimol/B3: 3.93134
  Sterimol/B4: 4.20765  Sterimol/L: 11.543 
 
 Surface and Volume Properties
  Accessible surface: 369.086  Positive charged surface: 243.523  Negative charged surface: 125.563  Volume: 168.375
  Hydrophobic surface: 325.283  Hydrophilic surface: 43.803
 
 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.