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PUBCHEM-ZINC04127926

 MMsINC code: MMs03093279
Type: Ionized
Formula: C22H24NO7+
SMILES:   O1C(c2c(ccc(OC)c2OC)C1=O)C1[NH+](CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C22H23NO7/c1-23-8-7-11-9-14-19(29-10-28-14)21(27-4)15(11)17(23)20-16-12(22(24)30-20)5-6-13(25-2)18(16)26-3/h5-6,9,17,20H,7-8,10H2,1-4H3/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.434 g/mol  logS: -3.82052  SlogP: 1.65567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321792  Sterimol/B1: 2.12048  Sterimol/B2: 4.14467  Sterimol/B3: 6.01644
  Sterimol/B4: 9.26106  Sterimol/L: 14.3115 
 
 Surface and Volume Properties
  Accessible surface: 613.69  Positive charged surface: 497.577  Negative charged surface: 116.112  Volume: 380.5
  Hydrophobic surface: 484.184  Hydrophilic surface: 129.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03093278
PUBCHEM-ZINC04127926