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IBS-ZINC04889108

 MMsINC code: MMs01905222
Type: Tautomer
Formula: C25H29NO4
SMILES:   O(C)c1cc(ccc1)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C25H29NO4/c1-4-5-6-7-15-26-22(19-9-8-10-20(16-19)30-3)21(24(28)25(26)29)23(27)18-13-11-17(2)12-14-18/h8-14,16,22,27H,4-7,15H2,1-3H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -6.46154  SlogP: 5.10112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065132  Sterimol/B1: 2.55156  Sterimol/B2: 4.13873  Sterimol/B3: 5.10592
  Sterimol/B4: 8.90234  Sterimol/L: 20.2186 
 
 Surface and Volume Properties
  Accessible surface: 713.259  Positive charged surface: 504.349  Negative charged surface: 208.909  Volume: 414.125
  Hydrophobic surface: 588.426  Hydrophilic surface: 124.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01905219
IBS-ZINC04889108