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PUBCHEM-ZINC05912603

 MMsINC code: MMs03441737
Type: Neutral
Formula: C16H28N2O3
SMILES:   OC(=O)C(NC(=O)N(C1CCCCC1)C1CCCCC1)C
InChI:   InChI=1/C16H28N2O3/c1-12(15(19)20)17-16(21)18(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.411 g/mol  logS: -2.76367  SlogP: 3.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188245  Sterimol/B1: 2.49699  Sterimol/B2: 2.67217  Sterimol/B3: 4.80917
  Sterimol/B4: 8.24318  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 526.063  Positive charged surface: 396.019  Negative charged surface: 130.044  Volume: 299.5
  Hydrophobic surface: 413.547  Hydrophilic surface: 112.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03441738
PUBCHEM-ZINC05912603