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IBS-ZINC05428125

 MMsINC code: MMs01946760
Type: Neutral
Formula: C23H34N2O5
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)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.534 g/mol  logS: -4.57427  SlogP: 3.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145543  Sterimol/B1: 2.18967  Sterimol/B2: 3.66627  Sterimol/B3: 5.5243
  Sterimol/B4: 11.1895  Sterimol/L: 16.0029 
 
 Surface and Volume Properties
  Accessible surface: 686.201  Positive charged surface: 476.045  Negative charged surface: 210.155  Volume: 417.625
  Hydrophobic surface: 502.043  Hydrophilic surface: 184.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01946761
IBS-ZINC05428125