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PUBCHEM-ZINC05133734

 MMsINC code: MMs03208650
Type: Neutral
Formula: C16H28O3
SMILES:   O1CCCCCC2OC2CCCCCCCCC1=O
InChI:   InChI=1/C16H28O3/c17-16-12-8-4-2-1-3-6-10-14-15(19-14)11-7-5-9-13-18-16/h14-15H,1-13H2/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -3.79422  SlogP: 3.9918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11344  Sterimol/B1: 2.65682  Sterimol/B2: 3.15722  Sterimol/B3: 3.73414
  Sterimol/B4: 8.57236  Sterimol/L: 11.996 
 
 Surface and Volume Properties
  Accessible surface: 503.203  Positive charged surface: 370.036  Negative charged surface: 133.166  Volume: 293.75
  Hydrophobic surface: 442.562  Hydrophilic surface: 60.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.