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PUBCHEM-ZINC05632959

 MMsINC code: MMs03330244
Type: Ionized
Formula: C16H27N2O5-
SMILES:   O=C(CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h9-10,12-13H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/p-1/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=37.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.53144  SlogP: -0.2228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172629  Sterimol/B1: 2.7659  Sterimol/B2: 3.89356  Sterimol/B3: 5.77162
  Sterimol/B4: 6.96458  Sterimol/L: 15.8024 
 
 Surface and Volume Properties
  Accessible surface: 593.003  Positive charged surface: 365.22  Negative charged surface: 227.783  Volume: 328.5
  Hydrophobic surface: 345.008  Hydrophilic surface: 247.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03330237
PUBCHEM-ZINC05632959