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NCID-ZINC03870111

 MMsINC code: MMs02381294
Type: Neutral
Formula: C11H15N2O5+
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/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.25 g/mol  logS: 0.18693  SlogP: -2.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769176  Sterimol/B1: 2.45392  Sterimol/B2: 3.31769  Sterimol/B3: 3.44165
  Sterimol/B4: 7.23639  Sterimol/L: 11.8071 
 
 Surface and Volume Properties
  Accessible surface: 444.189  Positive charged surface: 314.906  Negative charged surface: 129.283  Volume: 222
  Hydrophobic surface: 181.013  Hydrophilic surface: 263.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02381295
NCID-ZINC03870111