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AURORAFEINCHEMIE-ZINC03399353

 MMsINC code: MMs00456189
Type: Ionized
Formula: C21H23N2O5-
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H24N2O5/c1-14(2)18(23-21(27)28-13-16-6-4-3-5-7-16)19(24)22-12-15-8-10-17(11-9-15)20(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -4.5089  SlogP: 2.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575109  Sterimol/B1: 2.51208  Sterimol/B2: 2.59668  Sterimol/B3: 5.23721
  Sterimol/B4: 7.31819  Sterimol/L: 21.2805 
 
 Surface and Volume Properties
  Accessible surface: 696.966  Positive charged surface: 394.796  Negative charged surface: 302.17  Volume: 372.625
  Hydrophobic surface: 484.967  Hydrophilic surface: 211.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00456188
AURORAFEINCHEMIE-ZINC03399353