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NCID-ZINC01563228

 MMsINC code: MMs02225033
Type: Ionized
Formula: C22H26NO6+
SMILES:   O1C(Cc2c(c(OC)c(OC)cc2)C1=O)c1cc2OCOc2cc1CC[NH+](C)C
InChI:   InChI=1/C22H25NO6/c1-23(2)8-7-13-9-18-19(28-12-27-18)11-15(13)17-10-14-5-6-16(25-3)21(26-4)20(14)22(24)29-17/h5-6,9,11,17H,7-8,10,12H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.451 g/mol  logS: -3.68277  SlogP: 1.66914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375784  Sterimol/B1: 2.50945  Sterimol/B2: 2.51713  Sterimol/B3: 4.03917
  Sterimol/B4: 10.4414  Sterimol/L: 16.991 
 
 Surface and Volume Properties
  Accessible surface: 644.588  Positive charged surface: 519.354  Negative charged surface: 125.234  Volume: 383.625
  Hydrophobic surface: 510.832  Hydrophilic surface: 133.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02225032
NCID-ZINC01563228