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PUBCHEM-ZINC02001876

 MMsINC code: MMs02843915
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCCNC(=O)C
InChI:   InChI=1/C17H28N2O3/c1-13(2)19-11-16(21)12-22-17-8-6-15(7-9-17)5-4-10-18-14(3)20/h6-9,13,16,19,21H,4-5,10-12H2,1-3H3,(H,18,20)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -2.04642  SlogP: 0.46677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292739  Sterimol/B1: 3.03065  Sterimol/B2: 4.10378  Sterimol/B3: 4.14462
  Sterimol/B4: 4.27788  Sterimol/L: 22.3788 
 
 Surface and Volume Properties
  Accessible surface: 657.858  Positive charged surface: 477.575  Negative charged surface: 180.283  Volume: 331.625
  Hydrophobic surface: 504.414  Hydrophilic surface: 153.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02843914
PUBCHEM-ZINC02001876