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PUBCHEM-ZINC06567797

 MMsINC code: MMs03801761
Type: Neutral
Formula: C13H15N3O6
SMILES:   Oc1ccccc1C(=O)NCC(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C13H15N3O6/c17-9-4-2-1-3-8(9)13(22)16-6-11(19)14-5-10(18)15-7-12(20)21/h1-4,17H,5-7H2,(H,14,19)(H,15,18)(H,16,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.278 g/mol  logS: -1.51004  SlogP: -1.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00543545  Sterimol/B1: 2.38447  Sterimol/B2: 2.48552  Sterimol/B3: 2.56413
  Sterimol/B4: 5.90864  Sterimol/L: 20.259 
 
 Surface and Volume Properties
  Accessible surface: 561.127  Positive charged surface: 351.117  Negative charged surface: 210.01  Volume: 268.625
  Hydrophobic surface: 265.952  Hydrophilic surface: 295.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03801762
PUBCHEM-ZINC06567797