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IBS-ZINC02110562

 MMsINC code: MMs01787421
Type: Ionized
Formula: C22H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)CCc1ccc(O)cc1)c2OC
InChI:   InChI=1/C22H25NO5/c1-23-10-9-15-11-19-21(28-13-27-19)22(26-2)20(15)18(23)12-17(25)8-5-14-3-6-16(24)7-4-14/h3-4,6-7,11,18,24H,5,8-10,12-13H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -2.9839  SlogP: 1.92884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192551  Sterimol/B1: 2.33643  Sterimol/B2: 4.71183  Sterimol/B3: 5.3411
  Sterimol/B4: 10.3904  Sterimol/L: 15.3674 
 
 Surface and Volume Properties
  Accessible surface: 648.48  Positive charged surface: 495.129  Negative charged surface: 153.351  Volume: 372
  Hydrophobic surface: 520.465  Hydrophilic surface: 128.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01787420
IBS-ZINC02110562