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NCID-ZINC01580039

 MMsINC code: MMs02237715
Type: Neutral
Formula: C8H15N3O5
SMILES:   OC(C(N)C(=O)NCC(=O)NCC(O)=O)C
InChI:   InChI=1/C8H15N3O5/c1-4(12)7(9)8(16)11-2-5(13)10-3-6(14)15/h4,7,12H,2-3,9H2,1H3,(H,10,13)(H,11,16)(H,14,15)/t4-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.224 g/mol  logS: 0.25245  SlogP: -2.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047296  Sterimol/B1: 2.2715  Sterimol/B2: 2.932  Sterimol/B3: 3.77347
  Sterimol/B4: 5.02918  Sterimol/L: 15.8253 
 
 Surface and Volume Properties
  Accessible surface: 459.173  Positive charged surface: 319.96  Negative charged surface: 139.213  Volume: 205.125
  Hydrophobic surface: 149.585  Hydrophilic surface: 309.588
 
 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: no related molecules available.