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PUBCHEM-ZINC06293749

 MMsINC code: MMs03661313
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(NC(=O)C)CCCC(N)C(O)=O
InChI:   InChI=1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -0.05882  SlogP: -0.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633558  Sterimol/B1: 2.26721  Sterimol/B2: 2.78914  Sterimol/B3: 3.28105
  Sterimol/B4: 7.65597  Sterimol/L: 13.4029 
 
 Surface and Volume Properties
  Accessible surface: 460.884  Positive charged surface: 300.548  Negative charged surface: 160.336  Volume: 211.125
  Hydrophobic surface: 184.162  Hydrophilic surface: 276.722
 
 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


MMs03661314
PUBCHEM-ZINC06293749