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PUBCHEM-ZINC02689475

 MMsINC code: MMs02910126
Type: Neutral
Formula: C12H14N2O6
SMILES:   O(C)c1cc(ccc1O)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C12H14N2O6/c1-20-9-4-7(2-3-8(9)15)12(19)14-5-10(16)13-6-11(17)18/h2-4,15H,5-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.252 g/mol  logS: -1.38785  SlogP: -0.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803994  Sterimol/B1: 1.969  Sterimol/B2: 2.386  Sterimol/B3: 2.41603
  Sterimol/B4: 6.67729  Sterimol/L: 17.9131 
 
 Surface and Volume Properties
  Accessible surface: 521.397  Positive charged surface: 349.062  Negative charged surface: 172.335  Volume: 244.5
  Hydrophobic surface: 259.437  Hydrophilic surface: 261.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02910127
PUBCHEM-ZINC02689475