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NIH-ZINC04257977

 MMsINC code: MMs02533689
Type: Neutral
Formula: C19H32N2O5
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)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=28.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.474 g/mol  logS: -3.7216  SlogP: 2.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425216  Sterimol/B1: 3.19185  Sterimol/B2: 3.52785  Sterimol/B3: 3.88899
  Sterimol/B4: 9.35677  Sterimol/L: 18.2559 
 
 Surface and Volume Properties
  Accessible surface: 673.184  Positive charged surface: 486.126  Negative charged surface: 187.058  Volume: 361.375
  Hydrophobic surface: 424.453  Hydrophilic surface: 248.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02533690
NIH-ZINC04257977