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IFLAB-ZINC04353841

 MMsINC code: MMs02045785
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)ccc(O)c2C[NH+]1CCCCC1C
InChI:   InChI=1/C24H27NO5/c1-15-6-4-5-11-25(15)14-19-20(26)9-7-17-12-18(24(27)30-23(17)19)16-8-10-21(28-2)22(13-16)29-3/h7-10,12-13,15,26H,4-6,11,14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.21572  SlogP: 3.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890237  Sterimol/B1: 2.13027  Sterimol/B2: 4.20093  Sterimol/B3: 6.77392
  Sterimol/B4: 7.85545  Sterimol/L: 18.2495 
 
 Surface and Volume Properties
  Accessible surface: 691.891  Positive charged surface: 524.974  Negative charged surface: 166.917  Volume: 404.5
  Hydrophobic surface: 576.695  Hydrophilic surface: 115.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02045784
IFLAB-ZINC04353841