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PUBCHEM-ZINC04530878

 MMsINC code: MMs03129697
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(N)C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C21H24N2O5/c1-25-21-17(23-19(24)13-8-4-2-5-9-13)16(22)18-15(27-21)12-26-20(28-18)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12,22H2,1H3,(H,23,24)/t15-,16-,17+,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.61997  SlogP: 1.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123363  Sterimol/B1: 2.33179  Sterimol/B2: 3.14084  Sterimol/B3: 5.66265
  Sterimol/B4: 9.47445  Sterimol/L: 18.2344 
 
 Surface and Volume Properties
  Accessible surface: 651.916  Positive charged surface: 439.282  Negative charged surface: 212.634  Volume: 364.625
  Hydrophobic surface: 565.186  Hydrophilic surface: 86.73
 
 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


MMs03129698
PUBCHEM-ZINC04530878