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PUBCHEM-ZINC05821715

 MMsINC code: MMs03400764
Type: Neutral
Formula: C9H18O
SMILES:   O=C(C(CCCC)CC)C
InChI:   InChI=1/C9H18O/c1-4-6-7-9(5-2)8(3)10/h9H,4-7H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.40103  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948149  Sterimol/B1: 2.57359  Sterimol/B2: 3.5151  Sterimol/B3: 3.71889
  Sterimol/B4: 4.06714  Sterimol/L: 11.9763 
 
 Surface and Volume Properties
  Accessible surface: 374.092  Positive charged surface: 264.181  Negative charged surface: 109.911  Volume: 171.625
  Hydrophobic surface: 299.452  Hydrophilic surface: 74.64
 
 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.