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IBS-ZINC05353852

 MMsINC code: MMs01944257
Type: Ionized
Formula: C22H31N2O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C22H32N2O5/c1-15(2)17(18(25)26)23-19(27)22(16-9-7-6-8-10-16)11-13-24(14-12-22)20(28)29-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,23,27)(H,25,26)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -4.00605  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115248  Sterimol/B1: 2.94921  Sterimol/B2: 3.29213  Sterimol/B3: 4.52219
  Sterimol/B4: 10.4646  Sterimol/L: 16.3177 
 
 Surface and Volume Properties
  Accessible surface: 682.711  Positive charged surface: 433.903  Negative charged surface: 248.808  Volume: 404.75
  Hydrophobic surface: 493.063  Hydrophilic surface: 189.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01944256
IBS-ZINC05353852