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PUBCHEM-ZINC04530746

 MMsINC code: MMs03129596
Type: Neutral
Formula: C20H23NO5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(N)C1OCc1ccccc1
InChI:   InChI=1/C20H23NO5/c21-16-17(22)18-15(12-24-19(26-18)14-9-5-2-6-10-14)25-20(16)23-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12,21H2/t15-,16+,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.24486  SlogP: 2.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450392  Sterimol/B1: 3.40283  Sterimol/B2: 3.59706  Sterimol/B3: 3.70304
  Sterimol/B4: 5.84793  Sterimol/L: 20.1435 
 
 Surface and Volume Properties
  Accessible surface: 636.729  Positive charged surface: 420.284  Negative charged surface: 216.445  Volume: 339.875
  Hydrophobic surface: 527.439  Hydrophilic surface: 109.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03129597
PUBCHEM-ZINC04530746