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IBS-ZINC02037559

 MMsINC code: MMs01780957
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CCCC1CCCCC
InChI:   InChI=1/C10H18O/c1-2-3-4-6-9-7-5-8-10(9)11/h9H,2-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.50076  SlogP: 2.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070642  Sterimol/B1: 2.72106  Sterimol/B2: 3.45005  Sterimol/B3: 3.45596
  Sterimol/B4: 3.84763  Sterimol/L: 13.148 
 
 Surface and Volume Properties
  Accessible surface: 391.289  Positive charged surface: 297.347  Negative charged surface: 93.9428  Volume: 180.375
  Hydrophobic surface: 332.842  Hydrophilic surface: 58.447
 
 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.