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IBS-ZINC02107540

 MMsINC code: MMs01786763
Type: Neutral
Formula: C23H28NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)c1ccc(OC)cc1OC)c2OC
InChI:   InChI=1/C23H28NO6/c1-24(2)9-8-14-10-20-22(30-13-29-20)23(28-5)21(14)17(24)12-18(25)16-7-6-15(26-3)11-19(16)27-4/h6-7,10-11,17H,8-9,12-13H2,1-5H3/q+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -3.39723  SlogP: 3.48317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144321  Sterimol/B1: 2.4132  Sterimol/B2: 3.80314  Sterimol/B3: 4.93737
  Sterimol/B4: 8.60937  Sterimol/L: 16.2635 
 
 Surface and Volume Properties
  Accessible surface: 658.625  Positive charged surface: 549.434  Negative charged surface: 109.191  Volume: 388.25
  Hydrophobic surface: 549.142  Hydrophilic surface: 109.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.