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AURORAFEINCHEMIE-ZINC03530088

 MMsINC code: MMs00456440
Type: Neutral
Formula: C22H26N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C22H26N2O5/c25-20(23-17-10-5-2-6-11-17)15-29-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-28-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -5.16383  SlogP: 2.61277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029071  Sterimol/B1: 2.52561  Sterimol/B2: 3.13117  Sterimol/B3: 3.38843
  Sterimol/B4: 9.03703  Sterimol/L: 20.5635 
 
 Surface and Volume Properties
  Accessible surface: 700.147  Positive charged surface: 454.288  Negative charged surface: 245.859  Volume: 384.625
  Hydrophobic surface: 586.161  Hydrophilic surface: 113.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.