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PUBCHEM-ZINC03606179

 MMsINC code: MMs03020294
Type: Neutral
Formula: C16H32N2O2
SMILES:   OC(C(N)CC1CCCCC1)CC(CC(C)C)C(=O)N
InChI:   InChI=1/C16H32N2O2/c1-11(2)8-13(16(18)20)10-15(19)14(17)9-12-6-4-3-5-7-12/h11-15,19H,3-10,17H2,1-2H3,(H2,18,20)/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=38.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.444 g/mol  logS: -4.19208  SlogP: 2.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652867  Sterimol/B1: 3.12069  Sterimol/B2: 3.24635  Sterimol/B3: 4.14975
  Sterimol/B4: 5.88908  Sterimol/L: 17.345 
 
 Surface and Volume Properties
  Accessible surface: 562.113  Positive charged surface: 431.544  Negative charged surface: 130.569  Volume: 308.5
  Hydrophobic surface: 388.047  Hydrophilic surface: 174.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03020295
PUBCHEM-ZINC03606179