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NCID-ZINC01587307

 MMsINC code: MMs02243204
Type: Ionized
Formula: C22H28NO6+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)Cc1ccc(OC)c(OC)c1CO)c2OC
InChI:   InChI=1/C22H27NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(23)9-13-5-6-17(25-2)20(26-3)15(13)11-24/h5-6,10,16,24H,7-9,11-12H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -3.12244  SlogP: 1.64984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103346  Sterimol/B1: 2.33642  Sterimol/B2: 3.62362  Sterimol/B3: 5.85689
  Sterimol/B4: 7.11237  Sterimol/L: 17.6237 
 
 Surface and Volume Properties
  Accessible surface: 636.954  Positive charged surface: 537.451  Negative charged surface: 99.5033  Volume: 389.375
  Hydrophobic surface: 522.373  Hydrophilic surface: 114.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs02243203
NCID-ZINC01587307