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PUBCHEM-ZINC05984611

 MMsINC code: MMs03477023
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCCCC1CC)C(C)C
InChI:   InChI=1/C13H24N2O3/c1-4-10-7-5-6-8-15(10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.76851  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106508  Sterimol/B1: 2.56728  Sterimol/B2: 3.6259  Sterimol/B3: 3.92124
  Sterimol/B4: 7.50935  Sterimol/L: 12.822 
 
 Surface and Volume Properties
  Accessible surface: 491.394  Positive charged surface: 346.056  Negative charged surface: 145.338  Volume: 262
  Hydrophobic surface: 345.232  Hydrophilic surface: 146.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03477022
PUBCHEM-ZINC05984611