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PUBCHEM-ZINC02021753

 MMsINC code: MMs02856828
Type: Neutral
Formula: C16H26N2O4
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C16H26N2O4/c1-5-21-15(20)18-12-6-8-14(9-7-12)22-11-13(19)10-17-16(2,3)4/h6-9,13,17,19H,5,10-11H2,1-4H3,(H,18,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -2.58741  SlogP: 2.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278926  Sterimol/B1: 2.78688  Sterimol/B2: 3.38206  Sterimol/B3: 3.81613
  Sterimol/B4: 4.95924  Sterimol/L: 21.5812 
 
 Surface and Volume Properties
  Accessible surface: 625.093  Positive charged surface: 435.938  Negative charged surface: 189.155  Volume: 313.75
  Hydrophobic surface: 424.737  Hydrophilic surface: 200.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02856829
PUBCHEM-ZINC02021753