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NCID-ZINC05567529

MMsINC code: MMs02476097

Type: Neutral
Formula: C16H22N2O6
SMILES:   O1CC(O)C(O)C(O)C1(O)CNCCc1c2cc(O)ccc2[nH]c1
InChI:   InChI=1/C16H22N2O6/c19-10-1-2-12-11(5-10)9(6-18-12)3-4-17-8-16(23)15(22)14(21)13(20)7-24-16/h1-2,5-6,13-15,17-23H,3-4,7-8H2/t13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.36 g/mol  logS: -0.65208  SlogP: -1.19293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489449  Sterimol/B1: 3.26707  Sterimol/B2: 3.48096  Sterimol/B3: 3.79625
  Sterimol/B4: 6.06315  Sterimol/L: 17.5579 
 
 Surface and Volume Properties
  Accessible surface: 588.245  Positive charged surface: 427.093  Negative charged surface: 156.43  Volume: 307.875
  Hydrophobic surface: 322.77  Hydrophilic surface: 265.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02476098
NCID-ZINC05567529