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IBS-ZINC04029529

 MMsINC code: MMs01875989
Type: Ionized
Formula: C22H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(OC(=O)C)c1ccccc1)c2OC
InChI:   InChI=1/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.80649  SlogP: 2.42127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300179  Sterimol/B1: 2.54993  Sterimol/B2: 3.14678  Sterimol/B3: 6.77237
  Sterimol/B4: 8.48841  Sterimol/L: 14.7224 
 
 Surface and Volume Properties
  Accessible surface: 625.351  Positive charged surface: 460.607  Negative charged surface: 164.744  Volume: 374.75
  Hydrophobic surface: 533.76  Hydrophilic surface: 91.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01875988
IBS-ZINC04029529