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PUBCHEM-ZINC06169418

 MMsINC code: MMs03577780
Type: Neutral
Formula: C16H21N2O5+
SMILES:   O1C([n+]2cc(ccc2)C2N(CCC2)C)C(O)C(O)C=C1C(O)=O
InChI:   InChI=1/C16H20N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(9-10)15-14(20)12(19)8-13(23-15)16(21)22/h2,4,7-9,11-12,14-15,19-20H,3,5-6H2,1H3/p+1/t11-,12+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -0.63275  SlogP: 0.1509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897163  Sterimol/B1: 2.5855  Sterimol/B2: 4.09666  Sterimol/B3: 4.13071
  Sterimol/B4: 7.06449  Sterimol/L: 15.6066 
 
 Surface and Volume Properties
  Accessible surface: 555.212  Positive charged surface: 424.695  Negative charged surface: 130.517  Volume: 299.125
  Hydrophobic surface: 343.923  Hydrophilic surface: 211.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03577781
PUBCHEM-ZINC06169418