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PUBCHEM-ZINC05591078

 MMsINC code: MMs03315732
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(C(NC(=O)N)C(O)=O)CCCC
InChI:   InChI=1/C9H16N2O5/c1-2-3-4-5(7(12)13)6(8(14)15)11-9(10)16/h5-6H,2-4H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-13.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -1.33135  SlogP: -0.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150221  Sterimol/B1: 3.268  Sterimol/B2: 3.97528  Sterimol/B3: 4.3688
  Sterimol/B4: 4.73688  Sterimol/L: 12.1284 
 
 Surface and Volume Properties
  Accessible surface: 444.849  Positive charged surface: 301.484  Negative charged surface: 143.365  Volume: 208
  Hydrophobic surface: 163.191  Hydrophilic surface: 281.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03315733
PUBCHEM-ZINC05591078