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PUBCHEM-ZINC04096036

 MMsINC code: MMs03089693
Type: Ionized
Formula: C11H14N2O5
SMILES:   O1C(CO)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-15H,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: 0.11541  SlogP: -1.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582309  Sterimol/B1: 2.5509  Sterimol/B2: 2.98614  Sterimol/B3: 3.04849
  Sterimol/B4: 6.56917  Sterimol/L: 13.402 
 
 Surface and Volume Properties
  Accessible surface: 438.115  Positive charged surface: 280.319  Negative charged surface: 157.796  Volume: 222.25
  Hydrophobic surface: 194.329  Hydrophilic surface: 243.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03089692
PUBCHEM-ZINC04096036