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PUBCHEM-ZINC06263473

 MMsINC code: MMs03645861
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CCC(C(=O)NC2CCCCC2)(C)C1(C)C
InChI:   InChI=1/C16H27NO3/c1-15(2)12(13(18)19)9-10-16(15,3)14(20)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,19)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.72941  SlogP: 2.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155374  Sterimol/B1: 2.09191  Sterimol/B2: 4.45631  Sterimol/B3: 4.63622
  Sterimol/B4: 5.7706  Sterimol/L: 13.7185 
 
 Surface and Volume Properties
  Accessible surface: 500.948  Positive charged surface: 358.03  Negative charged surface: 142.918  Volume: 288
  Hydrophobic surface: 365.293  Hydrophilic surface: 135.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03645862
PUBCHEM-ZINC06263473