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PUBCHEM-ZINC06169415

 MMsINC code: MMs03577776
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7781 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: 0.0965699  Sterimol/B1: 2.11237  Sterimol/B2: 3.73962  Sterimol/B3: 5.95143
  Sterimol/B4: 6.07683  Sterimol/L: 15.5929 
 
 Surface and Volume Properties
  Accessible surface: 560.446  Positive charged surface: 427.316  Negative charged surface: 133.13  Volume: 297.75
  Hydrophobic surface: 346.139  Hydrophilic surface: 214.307
 
 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


MMs03577777
PUBCHEM-ZINC06169415