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NCID-ZINC01758872

 MMsINC code: MMs02366191
Type: Ionized
Formula: C28H34NO4+
SMILES:   O(C)c1cc(ccc1OC)C(OC(=O)C(c1ccccc1)c1ccccc1)C[NH+](C(C)C)C
InChI:   InChI=1/C28H33NO4/c1-20(2)29(3)19-26(23-16-17-24(31-4)25(18-23)32-5)33-28(30)27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,20,26-27H,19H2,1-5H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.583 g/mol  logS: -5.86712  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29457  Sterimol/B1: 2.14899  Sterimol/B2: 5.80173  Sterimol/B3: 5.99534
  Sterimol/B4: 10.404  Sterimol/L: 16.5771 
 
 Surface and Volume Properties
  Accessible surface: 792.255  Positive charged surface: 558.535  Negative charged surface: 233.72  Volume: 471.25
  Hydrophobic surface: 707.813  Hydrophilic surface: 84.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02366190
NCID-ZINC01758872