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CHEMBLOCK-ZINC04196000

 MMsINC code: MMs00546517
Type: Neutral
Formula: C15H25N3O4
SMILES:   O=C1NC2C(N(C(=O)NCC)C1CC(OCC)=O)CCCC2
InChI:   InChI=1/C15H25N3O4/c1-3-16-15(21)18-11-8-6-5-7-10(11)17-14(20)12(18)9-13(19)22-4-2/h10-12H,3-9H2,1-2H3,(H,16,21)(H,17,20)/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=56.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -1.72018  SlogP: 0.7807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113158  Sterimol/B1: 2.26577  Sterimol/B2: 3.19837  Sterimol/B3: 4.36329
  Sterimol/B4: 9.78179  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 559.131  Positive charged surface: 417.234  Negative charged surface: 141.897  Volume: 295.25
  Hydrophobic surface: 413.72  Hydrophilic surface: 145.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.