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NCID-ZINC01686427

 MMsINC code: MMs02319326
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CCCC)CCCC)C(=O)C
InChI:   InChI=1/C11H22O2/c1-4-6-8-11(9-7-5-2)13-10(3)12/h11H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.12491  SlogP: 3.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598995  Sterimol/B1: 2.70766  Sterimol/B2: 3.24542  Sterimol/B3: 3.62104
  Sterimol/B4: 5.74896  Sterimol/L: 14.718 
 
 Surface and Volume Properties
  Accessible surface: 462.431  Positive charged surface: 348.785  Negative charged surface: 113.646  Volume: 215.5
  Hydrophobic surface: 390.088  Hydrophilic surface: 72.343
 
 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.