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NCID-ZINC05567543

 MMsINC code: MMs02476106
Type: Neutral
Formula: C23H28N2O6
SMILES:   O1CC(O)C(O)C(O)C1(O)CNCCc1c2cc(OCc3ccccc3)ccc2[nH]c1
InChI:   InChI=1/C23H28N2O6/c26-20-13-31-23(29,22(28)21(20)27)14-24-9-8-16-11-25-19-7-6-17(10-18(16)19)30-12-15-4-2-1-3-5-15/h1-7,10-11,20-22,24-29H,8-9,12-14H2/t20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -2.83231  SlogP: 0.94687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474304  Sterimol/B1: 2.49904  Sterimol/B2: 3.45869  Sterimol/B3: 4.52001
  Sterimol/B4: 11.1117  Sterimol/L: 19.5836 
 
 Surface and Volume Properties
  Accessible surface: 741.995  Positive charged surface: 509.148  Negative charged surface: 228.567  Volume: 404.75
  Hydrophobic surface: 519.801  Hydrophilic surface: 222.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02476107
NCID-ZINC05567543