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AURORAFEINCHEMIE-ZINC06744052

 MMsINC code: MMs00480785
Type: Neutral
Formula: C16H23N3O4
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1C)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C16H23N3O4/c1-11-10-18(13-6-5-12(9-17-13)14(20)21)7-8-19(11)15(22)23-16(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -1.93589  SlogP: 2.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695606  Sterimol/B1: 2.353  Sterimol/B2: 3.22436  Sterimol/B3: 4.42792
  Sterimol/B4: 6.75975  Sterimol/L: 17.4157 
 
 Surface and Volume Properties
  Accessible surface: 574.769  Positive charged surface: 422.352  Negative charged surface: 152.417  Volume: 306.375
  Hydrophobic surface: 380.248  Hydrophilic surface: 194.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00480786
AURORAFEINCHEMIE-ZINC06744052