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PUBCHEM-ZINC05441068

 MMsINC code: MMs03269815
Type: Neutral
Formula: C15H26N2O5
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(O)=O
InChI:   InChI=1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=46.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.382 g/mol  logS: -3.34184  SlogP: 0.5316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767756  Sterimol/B1: 2.56274  Sterimol/B2: 4.31662  Sterimol/B3: 5.47781
  Sterimol/B4: 5.94155  Sterimol/L: 15.8848 
 
 Surface and Volume Properties
  Accessible surface: 580.531  Positive charged surface: 403.718  Negative charged surface: 176.813  Volume: 307.625
  Hydrophobic surface: 355.503  Hydrophilic surface: 225.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03269816
PUBCHEM-ZINC05441068