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IBS-ZINC02139886

 MMsINC code: MMs01794677
Type: Ionized
Formula: C22H24NO6+
SMILES:   O1CCOc2c1cc(cc2)C(=O)CC1[NH+](CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C22H23NO6/c1-23-6-5-14-10-19-21(29-12-28-19)22(25-2)20(14)15(23)11-16(24)13-3-4-17-18(9-13)27-8-7-26-17/h3-4,9-10,15H,5-8,11-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.435 g/mol  logS: -3.65206  SlogP: 1.67547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27736  Sterimol/B1: 2.34188  Sterimol/B2: 4.65129  Sterimol/B3: 5.40726
  Sterimol/B4: 10.3108  Sterimol/L: 14.4888 
 
 Surface and Volume Properties
  Accessible surface: 632.836  Positive charged surface: 511.46  Negative charged surface: 121.376  Volume: 371.125
  Hydrophobic surface: 528.597  Hydrophilic surface: 104.239
 
 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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Parent related molecule:


MMs01794676
IBS-ZINC02139886