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PUBCHEM-ZINC06792357

 MMsINC code: MMs03860769
Type: Neutral
Formula: C16H19N2O6+
SMILES:   O1C([n+]2cc(ccc2)C2N(C)C(=O)CC2)C(O)C(O)C=C1C(O)=O
InChI:   InChI=1/C16H18N2O6/c1-17-10(4-5-13(17)20)9-3-2-6-18(8-9)15-14(21)11(19)7-12(24-15)16(22)23/h2-3,6-8,10-11,14-15,19,21H,4-5H2,1H3/p+1/t10-,11+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -0.48159  SlogP: -0.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117948  Sterimol/B1: 2.8051  Sterimol/B2: 2.96392  Sterimol/B3: 4.45328
  Sterimol/B4: 6.49279  Sterimol/L: 14.5643 
 
 Surface and Volume Properties
  Accessible surface: 540.348  Positive charged surface: 377.299  Negative charged surface: 163.049  Volume: 298.375
  Hydrophobic surface: 280.561  Hydrophilic surface: 259.787
 
 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


MMs03860770
PUBCHEM-ZINC06792357