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AURORAFEINCHEMIE-ZINC02150825

 MMsINC code: MMs00451673
Type: Ionized
Formula: C17H26N3O4+
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C([NH3+])CC(=O)N)Cc1ccccc1
InChI:   InChI=1/C17H25N3O4/c1-17(2,3)24-16(23)13(9-11-7-5-4-6-8-11)20-15(22)12(18)10-14(19)21/h4-8,12-13H,9-10,18H2,1-3H3,(H2,19,21)(H,20,22)/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -2.80973  SlogP: -0.45853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18876  Sterimol/B1: 3.00623  Sterimol/B2: 3.4387  Sterimol/B3: 4.18928
  Sterimol/B4: 10.5027  Sterimol/L: 13.6785 
 
 Surface and Volume Properties
  Accessible surface: 627.986  Positive charged surface: 429.308  Negative charged surface: 198.678  Volume: 334.25
  Hydrophobic surface: 383.445  Hydrophilic surface: 244.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00451672
AURORAFEINCHEMIE-ZINC02150825