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PUBCHEM-ZINC04102381

 MMsINC code: MMs03091853
Type: Ionized
Formula: C20H24NO6+
SMILES:   O1c2c(OC1)cc1c(C3C4[NH+](CCC4CC(OC(=O)C)C3OC(=O)C)C1)c2
InChI:   InChI=1/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -2.85408  SlogP: 0.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393658  Sterimol/B1: 2.50345  Sterimol/B2: 5.69067  Sterimol/B3: 6.32207
  Sterimol/B4: 7.47556  Sterimol/L: 12.342 
 
 Surface and Volume Properties
  Accessible surface: 578.699  Positive charged surface: 410.176  Negative charged surface: 168.522  Volume: 345.75
  Hydrophobic surface: 428.729  Hydrophilic surface: 149.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03091852
PUBCHEM-ZINC04102381