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PUBCHEM-ZINC04773662

 MMsINC code: MMs03169064
Type: Ionized
Formula: C16H22N2O5
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1cc(c2c1cccc2)CC[NH3+]
InChI:   InChI=1/C16H21N2O5/c17-6-5-9-7-18(11-4-2-1-3-10(9)11)16-15(22)14(21)13(20)12(8-19)23-16/h1-4,7,12-16,19-21H,5-6,8,17H2/q-1/p+1/t12-,13+,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -0.70436  SlogP: -1.06823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197318  Sterimol/B1: 2.82942  Sterimol/B2: 4.08538  Sterimol/B3: 4.78418
  Sterimol/B4: 8.54416  Sterimol/L: 12.8921 
 
 Surface and Volume Properties
  Accessible surface: 531.679  Positive charged surface: 360.28  Negative charged surface: 166.865  Volume: 300.625
  Hydrophobic surface: 312.628  Hydrophilic surface: 219.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03169063
PUBCHEM-ZINC04773662