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PUBCHEM-ZINC05383308

 MMsINC code: MMs03253525
Type: Neutral
Formula: C21H26NO6+
SMILES:   O1c2c(OC1)cc1c(C3C4[N+](CCC4CC(OC(=O)C)C3OC(=O)C)(C1)C)c2
InChI:   InChI=1/C21H26NO6/c1-11(23)27-18-6-13-4-5-22(3)9-14-7-16-17(26-10-25-16)8-15(14)19(20(13)22)21(18)28-12(2)24/h7-8,13,18-21H,4-6,9-10H2,1-3H3/q+1/t13-,18+,19+,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.44 g/mol  logS: -2.74809  SlogP: 2.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27452  Sterimol/B1: 2.70103  Sterimol/B2: 2.74657  Sterimol/B3: 6.06042
  Sterimol/B4: 10.1151  Sterimol/L: 12.864 
 
 Surface and Volume Properties
  Accessible surface: 593.548  Positive charged surface: 433.509  Negative charged surface: 160.039  Volume: 358.125
  Hydrophobic surface: 457.939  Hydrophilic surface: 135.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules: no related molecules available.