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NCID-ZINC01687662

 MMsINC code: MMs02320359
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2145 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: 0.0560115  Sterimol/B1: 2.13767  Sterimol/B2: 2.23905  Sterimol/B3: 4.49918
  Sterimol/B4: 4.63793  Sterimol/L: 15.9836 
 
 Surface and Volume Properties
  Accessible surface: 466.075  Positive charged surface: 320.743  Negative charged surface: 145.331  Volume: 212.625
  Hydrophobic surface: 209.522  Hydrophilic surface: 256.553
 
 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.