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SIAL-ZINC04823306

 MMsINC code: MMs03926019
Type: Neutral
Formula: C14H24O3
SMILES:   O=C1CCCCCCCCCCC1C(OC)=O
InChI:   InChI=1/C14H24O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13(12)15/h12H,2-11H2,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.343 g/mol  logS: -4.12738  SlogP: 3.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10439  Sterimol/B1: 2.48721  Sterimol/B2: 4.14903  Sterimol/B3: 4.71656
  Sterimol/B4: 5.33848  Sterimol/L: 13.1639 
 
 Surface and Volume Properties
  Accessible surface: 463.038  Positive charged surface: 347.369  Negative charged surface: 115.669  Volume: 255.625
  Hydrophobic surface: 405.069  Hydrophilic surface: 57.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.