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AURORAFEINCHEMIE-ZINC04027331

 MMsINC code: MMs00462131
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H28N2O5/c1-16(2)20(25-23(28)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)29-3)14-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.74869  SlogP: 3.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488581  Sterimol/B1: 2.51495  Sterimol/B2: 2.75127  Sterimol/B3: 4.63428
  Sterimol/B4: 10.5585  Sterimol/L: 19.0524 
 
 Surface and Volume Properties
  Accessible surface: 718.858  Positive charged surface: 464.334  Negative charged surface: 254.524  Volume: 407.125
  Hydrophobic surface: 591.198  Hydrophilic surface: 127.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.