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NIH-ZINC04257977

 MMsINC code: MMs02533690
Type: Ionized
Formula: C19H31N2O5-
SMILES:   O=C1NC(=O)N(CCC(O)C2CCCCC2)C1CCCCCCC(=O)[O-]
InChI:   InChI=1/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/p-1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.04871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.466 g/mol  logS: -3.98205  SlogP: 1.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746402  Sterimol/B1: 3.13  Sterimol/B2: 4.10957  Sterimol/B3: 4.48899
  Sterimol/B4: 10.1105  Sterimol/L: 17.0388 
 
 Surface and Volume Properties
  Accessible surface: 677.777  Positive charged surface: 472.114  Negative charged surface: 205.663  Volume: 363.75
  Hydrophobic surface: 419.769  Hydrophilic surface: 258.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02533689
NIH-ZINC04257977