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PUBCHEM-ZINC06762421

 MMsINC code: MMs03855811
Type: Neutral
Formula: C16H32N2O3
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(N)CC(C)C)CC(C)C
InChI:   InChI=1/C16H32N2O3/c1-10(2)8-12(17)14(19)18-13(9-11(3)4)15(20)21-16(5,6)7/h10-13H,8-9,17H2,1-7H3,(H,18,19)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=81.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.443 g/mol  logS: -3.96311  SlogP: 2.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117851  Sterimol/B1: 3.05082  Sterimol/B2: 3.52658  Sterimol/B3: 4.76965
  Sterimol/B4: 7.42603  Sterimol/L: 15.8263 
 
 Surface and Volume Properties
  Accessible surface: 597.255  Positive charged surface: 428.492  Negative charged surface: 168.763  Volume: 327.125
  Hydrophobic surface: 373.921  Hydrophilic surface: 223.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03855812
PUBCHEM-ZINC06762421