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IBS-ZINC05390637

 MMsINC code: MMs01945406
Type: Ionized
Formula: C23H33N2O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C23H34N2O5/c1-16(2)15-18(19(26)27)24-20(28)23(17-9-7-6-8-10-17)11-13-25(14-12-23)21(29)30-22(3,4)5/h6-10,16,18H,11-15H2,1-5H3,(H,24,28)(H,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -4.83472  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136338  Sterimol/B1: 2.57892  Sterimol/B2: 4.1298  Sterimol/B3: 6.87201
  Sterimol/B4: 7.3278  Sterimol/L: 17.1918 
 
 Surface and Volume Properties
  Accessible surface: 701.331  Positive charged surface: 462.757  Negative charged surface: 238.574  Volume: 422.25
  Hydrophobic surface: 508.424  Hydrophilic surface: 192.907
 
 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:


MMs01945405
IBS-ZINC05390637