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IBS-ZINC05159210

 MMsINC code: MMs01925797
Type: Ionized
Formula: C23H26NO5+
SMILES:   O1C=C(Oc2ccccc2OC)C(=O)c2c1c(C[NH+]1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H25NO5/c1-15-7-5-6-12-24(15)13-17-18(25)11-10-16-22(26)21(14-28-23(16)17)29-20-9-4-3-8-19(20)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -4.91738  SlogP: 3.12  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121686  Sterimol/B1: 2.57876  Sterimol/B2: 3.75988  Sterimol/B3: 6.59504
  Sterimol/B4: 7.38326  Sterimol/L: 16.8486 
 
 Surface and Volume Properties
  Accessible surface: 681.354  Positive charged surface: 483.605  Negative charged surface: 197.749  Volume: 384
  Hydrophobic surface: 579.992  Hydrophilic surface: 101.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01925796
IBS-ZINC05159210