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NCID-ZINC04974459

 MMsINC code: MMs02422475
Type: Neutral
Formula: C14H21N3O6
SMILES:   O(C(=O)C)C1CC(N(C1)C(=O)C1N(CCC1)C(=O)CN)C(O)=O
InChI:   InChI=1/C14H21N3O6/c1-8(18)23-9-5-11(14(21)22)17(7-9)13(20)10-3-2-4-16(10)12(19)6-15/h9-11H,2-7,15H2,1H3,(H,21,22)/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=104.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -0.72942  SlogP: -1.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138858  Sterimol/B1: 2.66049  Sterimol/B2: 3.36545  Sterimol/B3: 5.25355
  Sterimol/B4: 7.92481  Sterimol/L: 14.8862 
 
 Surface and Volume Properties
  Accessible surface: 562.808  Positive charged surface: 408.977  Negative charged surface: 153.831  Volume: 293.375
  Hydrophobic surface: 346.25  Hydrophilic surface: 216.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.