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AURORAFEINCHEMIE-ZINC02100109

 MMsINC code: MMs00449869
Type: Neutral
Formula: C22H29NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)C)C)c2)C(C)=C(CCCCCC)C1=O
InChI:   InChI=1/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.475 g/mol  logS: -6.56766  SlogP: 3.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036566  Sterimol/B1: 2.53823  Sterimol/B2: 2.99191  Sterimol/B3: 5.25027
  Sterimol/B4: 7.45847  Sterimol/L: 22.6993 
 
 Surface and Volume Properties
  Accessible surface: 734.058  Positive charged surface: 471.187  Negative charged surface: 262.871  Volume: 391
  Hydrophobic surface: 481.773  Hydrophilic surface: 252.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00449870
AURORAFEINCHEMIE-ZINC02100109