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PUBCHEM-ZINC02689483

 MMsINC code: MMs02910134
Type: Neutral
Formula: C13H14N2O6
SMILES:   O(C(=O)C)c1cc(ccc1)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C13H14N2O6/c1-8(16)21-10-4-2-3-9(5-10)13(20)15-6-11(17)14-7-12(18)19/h2-5H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -2.05294  SlogP: -0.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128286  Sterimol/B1: 2.54655  Sterimol/B2: 2.89293  Sterimol/B3: 3.0321
  Sterimol/B4: 6.07166  Sterimol/L: 19.6205 
 
 Surface and Volume Properties
  Accessible surface: 545.791  Positive charged surface: 323.362  Negative charged surface: 222.429  Volume: 258.375
  Hydrophobic surface: 295.49  Hydrophilic surface: 250.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02910135
PUBCHEM-ZINC02689483