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PUBCHEM-ZINC02689475

 MMsINC code: MMs02910127
Type: Ionized
Formula: C12H13N2O6-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.244 g/mol  logS: -1.6483  SlogP: -2.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165197  Sterimol/B1: 1.969  Sterimol/B2: 2.54996  Sterimol/B3: 3.17652
  Sterimol/B4: 6.52159  Sterimol/L: 17.7157 
 
 Surface and Volume Properties
  Accessible surface: 515.381  Positive charged surface: 322.788  Negative charged surface: 192.592  Volume: 242.25
  Hydrophobic surface: 275.127  Hydrophilic surface: 240.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02910126
PUBCHEM-ZINC02689475