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NCID-ZINC01567409

 MMsINC code: MMs02228448
Type: Neutral
Formula: C9H19N3O4
SMILES:   OC(=O)C(N)CCCCNCC(N)C(O)=O
InChI:   InChI=1/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.268 g/mol  logS: 0.66281  SlogP: -1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539197  Sterimol/B1: 2.85107  Sterimol/B2: 3.08131  Sterimol/B3: 3.56997
  Sterimol/B4: 3.63397  Sterimol/L: 16.2397 
 
 Surface and Volume Properties
  Accessible surface: 487.671  Positive charged surface: 355.648  Negative charged surface: 132.024  Volume: 221.5
  Hydrophobic surface: 180.791  Hydrophilic surface: 306.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: no related molecules available.