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BACHEM-ZINC02384834

 MMsINC code: MMs00482891
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CC(O)=O
InChI:   InChI=1/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -0.05882  SlogP: -0.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171497  Sterimol/B1: 2.15255  Sterimol/B2: 4.06456  Sterimol/B3: 5.2759
  Sterimol/B4: 5.43802  Sterimol/L: 11.6895 
 
 Surface and Volume Properties
  Accessible surface: 428.941  Positive charged surface: 274.385  Negative charged surface: 154.556  Volume: 210.125
  Hydrophobic surface: 148.653  Hydrophilic surface: 280.288
 
 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


MMs00482892
BACHEM-ZINC02384834