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BACHEM-ZINC02560923

 MMsINC code: MMs00484030
Type: Ionized
Formula: C7H15N2O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])C)C)C
InChI:   InChI=1/C7H14N2O3/c1-4(8)6(10)9-5(2)7(11)12-3/h4-5H,8H2,1-3H3,(H,9,10)/p+1/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.208 g/mol  logS: -0.49267  SlogP: -1.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061514  Sterimol/B1: 2.04964  Sterimol/B2: 2.85509  Sterimol/B3: 2.97486
  Sterimol/B4: 5.8637  Sterimol/L: 12.8147 
 
 Surface and Volume Properties
  Accessible surface: 398.971  Positive charged surface: 308.554  Negative charged surface: 90.4174  Volume: 173.75
  Hydrophobic surface: 225.088  Hydrophilic surface: 173.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00484029
BACHEM-ZINC02560923