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NCID-ZINC01602761

 MMsINC code: MMs02255540
Type: Neutral
Formula: C11H22O2
SMILES:   OC(CCC(=O)CCC)(CCC)C
InChI:   InChI=1/C11H22O2/c1-4-6-10(12)7-9-11(3,13)8-5-2/h13H,4-9H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -1.8988  SlogP: 2.6869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513532  Sterimol/B1: 3.05158  Sterimol/B2: 3.19211  Sterimol/B3: 3.54802
  Sterimol/B4: 3.68501  Sterimol/L: 15.9591 
 
 Surface and Volume Properties
  Accessible surface: 445.187  Positive charged surface: 331.855  Negative charged surface: 113.332  Volume: 214.125
  Hydrophobic surface: 324.134  Hydrophilic surface: 121.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.