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PUBCHEM-ZINC02564473

 MMsINC code: MMs02901692
Type: Neutral
Formula: C8H15N3O5
SMILES:   OC(=O)CNC(=O)C(NC(=O)C(N)C)CO
InChI:   InChI=1/C8H15N3O5/c1-4(9)7(15)11-5(3-12)8(16)10-2-6(13)14/h4-5,12H,2-3,9H2,1H3,(H,10,16)(H,11,15)(H,13,14)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=52.2216 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: 0.06478  Sterimol/B1: 1.969  Sterimol/B2: 3.0495  Sterimol/B3: 3.45009
  Sterimol/B4: 5.8046  Sterimol/L: 15.0642 
 
 Surface and Volume Properties
  Accessible surface: 455.909  Positive charged surface: 313.405  Negative charged surface: 142.504  Volume: 203.5
  Hydrophobic surface: 150.77  Hydrophilic surface: 305.139
 
 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.