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NCID-ZINC01617797

 MMsINC code: MMs02266812
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(CNC(=O)CCC(N)C(O)=O)C
InChI:   InChI=1/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.38647  SlogP: -0.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381119  Sterimol/B1: 2.32229  Sterimol/B2: 2.58269  Sterimol/B3: 3.20536
  Sterimol/B4: 4.96551  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 458.391  Positive charged surface: 303.827  Negative charged surface: 154.564  Volume: 213.375
  Hydrophobic surface: 160.301  Hydrophilic surface: 298.09
 
 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


MMs02266813
NCID-ZINC01617797