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FDA-ZINC03813087

 MMsINC code: MMs01725948
Type: Ionized
Formula: C25H36NO5+
SMILES:   O(C)c1cc(ccc1OC)C(OCCCC[NH+](C(Cc1ccc(OC)cc1)C)CC)=O
InChI:   InChI=1/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.565 g/mol  logS: -4.67858  SlogP: 3.18537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614678  Sterimol/B1: 2.55479  Sterimol/B2: 4.88336  Sterimol/B3: 6.71427
  Sterimol/B4: 7.86666  Sterimol/L: 21.1232 
 
 Surface and Volume Properties
  Accessible surface: 805.006  Positive charged surface: 622.834  Negative charged surface: 182.172  Volume: 451.75
  Hydrophobic surface: 698.088  Hydrophilic surface: 106.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01725947
FDA-ZINC03813087