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IBS-ZINC02296805

 MMsINC code: MMs01826561
Type: Ionized
Formula: C20H21N2O5-
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H22N2O5/c1-27-16-9-7-15(8-10-16)12-18(23)21-13-19(24)22-17(20(25)26)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.397 g/mol  logS: -3.90109  SlogP: -0.16876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145621  Sterimol/B1: 3.04493  Sterimol/B2: 4.36464  Sterimol/B3: 6.76151
  Sterimol/B4: 6.92604  Sterimol/L: 16.5724 
 
 Surface and Volume Properties
  Accessible surface: 656.926  Positive charged surface: 405.203  Negative charged surface: 251.723  Volume: 353.75
  Hydrophobic surface: 491.743  Hydrophilic surface: 165.183
 
 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:


MMs01826560
IBS-ZINC02296805