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CHEMDIV-ZINC02018257

 MMsINC code: MMs00869676
Type: Ionized
Formula: C28H32NO6+
SMILES:   O(C)C1=CC=C2C(=CC1=O)C([NH+](Cc1ccccc1O)C)CCc1c2c(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.565 g/mol  logS: -5.27791  SlogP: 3.13687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164052  Sterimol/B1: 3.68159  Sterimol/B2: 5.86731  Sterimol/B3: 7.37947
  Sterimol/B4: 8.29817  Sterimol/L: 18.1489 
 
 Surface and Volume Properties
  Accessible surface: 757.651  Positive charged surface: 589.836  Negative charged surface: 167.814  Volume: 470.375
  Hydrophobic surface: 646.202  Hydrophilic surface: 111.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs00869675
CHEMDIV-ZINC02018257