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PUBCHEM-ZINC05966918

 MMsINC code: MMs03466729
Type: Ionized
Formula: C21H22NO7+
SMILES:   O1c2c(OC1)ccc(C(O)C1[NH+](CCc3c1cc1OCOc1c3)C)c2C(OC)=O
InChI:   InChI=1/C21H21NO7/c1-22-6-5-11-7-15-16(28-9-27-15)8-13(11)18(22)19(23)12-3-4-14-20(29-10-26-14)17(12)21(24)25-2/h3-4,7-8,18-19,23H,5-6,9-10H2,1-2H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.407 g/mol  logS: -3.2731  SlogP: 0.96707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853974  Sterimol/B1: 2.49009  Sterimol/B2: 2.75879  Sterimol/B3: 5.29862
  Sterimol/B4: 9.22394  Sterimol/L: 15.6238 
 
 Surface and Volume Properties
  Accessible surface: 604.853  Positive charged surface: 467.666  Negative charged surface: 137.187  Volume: 360.125
  Hydrophobic surface: 432.653  Hydrophilic surface: 172.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03466728
PUBCHEM-ZINC05966918