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PUBCHEM-ZINC02036788

 MMsINC code: MMs02861432
Type: Neutral
Formula: C9H18O
SMILES:   O=CC(CCCCCC)C
InChI:   InChI=1/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.86755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.61009  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639886  Sterimol/B1: 2.83407  Sterimol/B2: 2.99183  Sterimol/B3: 3.12607
  Sterimol/B4: 3.51323  Sterimol/L: 13.5164 
 
 Surface and Volume Properties
  Accessible surface: 389.963  Positive charged surface: 289.846  Negative charged surface: 100.117  Volume: 172.75
  Hydrophobic surface: 288.899  Hydrophilic surface: 101.064
 
 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.