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PUBCHEM-ZINC03915128

 MMsINC code: MMs03084565
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)C1(NC1)CCCC(N)C(O)=O
InChI:   InChI=1/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.20533  SlogP: -1.0048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759369  Sterimol/B1: 2.44558  Sterimol/B2: 2.58191  Sterimol/B3: 3.40198
  Sterimol/B4: 5.24953  Sterimol/L: 12.5351 
 
 Surface and Volume Properties
  Accessible surface: 407.685  Positive charged surface: 265.848  Negative charged surface: 141.837  Volume: 185.625
  Hydrophobic surface: 150.048  Hydrophilic surface: 257.637
 
 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


MMs03084566
PUBCHEM-ZINC03915128