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PUBCHEM-ZINC06032500

 MMsINC code: MMs03505237
Type: Neutral
Formula: C8H14N2O5
SMILES:   OC(=O)C(NC(=O)CC(N)CC(O)=O)C
InChI:   InChI=1/C8H14N2O5/c1-4(8(14)15)10-6(11)2-5(9)3-7(12)13/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: 0.4628  SlogP: -1.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072733  Sterimol/B1: 2.20393  Sterimol/B2: 2.61422  Sterimol/B3: 4.07778
  Sterimol/B4: 5.0961  Sterimol/L: 14.9855 
 
 Surface and Volume Properties
  Accessible surface: 429.724  Positive charged surface: 285.754  Negative charged surface: 143.969  Volume: 191.75
  Hydrophobic surface: 144.191  Hydrophilic surface: 285.533
 
 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


MMs03505238
PUBCHEM-ZINC06032500