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PUBCHEM-ZINC06777685

 MMsINC code: MMs03858144
Type: Neutral
Formula: C21H28N2O6
SMILES:   O1C2C(c3c1cccc3)C(=CC(N(C(=O)CC)CCOC)C2O)C(=O)NCCO
InChI:   InChI=1/C21H28N2O6/c1-3-17(25)23(9-11-28-2)15-12-14(21(27)22-8-10-24)18-13-6-4-5-7-16(13)29-20(18)19(15)26/h4-7,12,15,18-20,24,26H,3,8-11H2,1-2H3,(H,22,27)/t15-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -2.34378  SlogP: 0.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404771  Sterimol/B1: 2.19617  Sterimol/B2: 5.44626  Sterimol/B3: 7.48977
  Sterimol/B4: 9.01992  Sterimol/L: 13.5849 
 
 Surface and Volume Properties
  Accessible surface: 644.134  Positive charged surface: 479.793  Negative charged surface: 164.341  Volume: 378.25
  Hydrophobic surface: 485.435  Hydrophilic surface: 158.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.