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PUBCHEM-ZINC04097231

 MMsINC code: MMs03090350
Type: Neutral
Formula: C14H23N3O6
SMILES:   O1C2N(CC1CC(O)C(NC(=O)C(N)C(C)C)C(O)=O)C(=O)C2
InChI:   InChI=1/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=139.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.353 g/mol  logS: -0.44984  SlogP: -1.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608755  Sterimol/B1: 2.47146  Sterimol/B2: 3.38814  Sterimol/B3: 3.55199
  Sterimol/B4: 7.42619  Sterimol/L: 15.9877 
 
 Surface and Volume Properties
  Accessible surface: 563.422  Positive charged surface: 341.597  Negative charged surface: 163.491  Volume: 297.875
  Hydrophobic surface: 271.825  Hydrophilic surface: 291.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.