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PUBCHEM-ZINC05313565

 MMsINC code: MMs03237591
Type: Neutral
Formula: C17H32O3
SMILES:   OC(=O)CCCCCCCCCCC(C(=O)C)CCC
InChI:   InChI=1/C17H32O3/c1-3-12-16(15(2)18)13-10-8-6-4-5-7-9-11-14-17(19)20/h16H,3-14H2,1-2H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.44 g/mol  logS: -4.93122  SlogP: 4.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017668  Sterimol/B1: 2.41751  Sterimol/B2: 2.80339  Sterimol/B3: 3.63936
  Sterimol/B4: 5.92503  Sterimol/L: 23.111 
 
 Surface and Volume Properties
  Accessible surface: 637.562  Positive charged surface: 480.488  Negative charged surface: 157.074  Volume: 315.875
  Hydrophobic surface: 487.579  Hydrophilic surface: 149.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03237592
PUBCHEM-ZINC05313565