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NCID-ZINC01687660

 MMsINC code: MMs02320358
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NCCCNC(C(O)=O)C)C
InChI:   InChI=1/C9H18N2O4/c1-6(8(12)13)10-4-3-5-11-7(2)9(14)15/h6-7,10-11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+

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Potential Energy
Epot(MMFF94)=35.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 0.02771  SlogP: -0.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411587  Sterimol/B1: 2.16892  Sterimol/B2: 2.70189  Sterimol/B3: 3.06796
  Sterimol/B4: 5.05723  Sterimol/L: 16.0521 
 
 Surface and Volume Properties
  Accessible surface: 465.333  Positive charged surface: 319.622  Negative charged surface: 145.71  Volume: 210.125
  Hydrophobic surface: 207.712  Hydrophilic surface: 257.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.