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PUBCHEM-ZINC06044554

 MMsINC code: MMs03510973
Type: Neutral
Formula: C21H26N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C21H26N2O5/c1-13-7-8-15(22-12-13)19(23-9-5-6-16(23)21(24)25)14-10-17(26-2)20(28-4)18(11-14)27-3/h7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,24,25)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -2.77884  SlogP: 3.14972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364639  Sterimol/B1: 2.32016  Sterimol/B2: 4.61441  Sterimol/B3: 6.44423
  Sterimol/B4: 10.1267  Sterimol/L: 14.0815 
 
 Surface and Volume Properties
  Accessible surface: 642.892  Positive charged surface: 522.486  Negative charged surface: 120.406  Volume: 373
  Hydrophobic surface: 563.545  Hydrophilic surface: 79.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03510974
PUBCHEM-ZINC06044554