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PUBCHEM-ZINC04773662

 MMsINC code: MMs03169063
Type: Neutral
Formula: C16H22N2O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)CCN
InChI:   InChI=1/C16H22N2O5/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/h1-4,7,12-16,19-22H,5-6,8,17H2/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)=109.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -0.65723  SlogP: -0.78963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194301  Sterimol/B1: 2.6872  Sterimol/B2: 3.98323  Sterimol/B3: 4.08432
  Sterimol/B4: 8.59398  Sterimol/L: 12.5134 
 
 Surface and Volume Properties
  Accessible surface: 531.057  Positive charged surface: 393.499  Negative charged surface: 133.415  Volume: 298.125
  Hydrophobic surface: 301.532  Hydrophilic surface: 229.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03169064
PUBCHEM-ZINC04773662