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IBS-ZINC02295547

 MMsINC code: MMs01826195
Type: Ionized
Formula: C22H23N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.435 g/mol  logS: -5.08027  SlogP: 1.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844939  Sterimol/B1: 2.3692  Sterimol/B2: 3.41526  Sterimol/B3: 6.32191
  Sterimol/B4: 8.56414  Sterimol/L: 17.9362 
 
 Surface and Volume Properties
  Accessible surface: 678.572  Positive charged surface: 409.546  Negative charged surface: 269.026  Volume: 382.125
  Hydrophobic surface: 518.958  Hydrophilic surface: 159.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01826194
IBS-ZINC02295547