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PUBCHEM-ZINC06490941

 MMsINC code: MMs03764589
Type: Neutral
Formula: C11H15N2O4+
SMILES:   O1C(C)C(O)C(O)C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C11H14N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-6,8-9,11,14-15H,1H3,(H-,12,16)/p+1/t6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -0.34282  SlogP: -1.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712719  Sterimol/B1: 2.43445  Sterimol/B2: 3.04969  Sterimol/B3: 3.80571
  Sterimol/B4: 5.46485  Sterimol/L: 13.8867 
 
 Surface and Volume Properties
  Accessible surface: 442.361  Positive charged surface: 308.265  Negative charged surface: 134.096  Volume: 218.625
  Hydrophobic surface: 200.284  Hydrophilic surface: 242.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03764590
PUBCHEM-ZINC06490941