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PUBCHEM-ZINC05112897

MMsINC code: MMs03201307

Type: Neutral
Formula: C8H15N3O5
SMILES:   OC(=O)C(N)CCC(=O)NCC(N)C(O)=O
InChI:   InChI=1/C8H15N3O5/c9-4(7(13)14)1-2-6(12)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.224 g/mol  logS: 0.7788  SlogP: -2.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658529  Sterimol/B1: 2.83122  Sterimol/B2: 3.16207  Sterimol/B3: 3.32137
  Sterimol/B4: 3.76649  Sterimol/L: 14.8643 
 
 Surface and Volume Properties
  Accessible surface: 451.584  Positive charged surface: 296.701  Negative charged surface: 154.883  Volume: 204
  Hydrophobic surface: 120.624  Hydrophilic surface: 330.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.