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IFLAB-ZINC04339661

 MMsINC code: MMs02043911
Type: Ionized
Formula: C23H26NO4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C\c1ccc(OC)cc1
InChI:   InChI=1/C23H25NO4/c1-15-4-3-11-24(13-15)14-19-20(25)10-9-18-22(26)21(28-23(18)19)12-16-5-7-17(27-2)8-6-16/h5-10,12,15,25H,3-4,11,13-14H2,1-2H3/p+1/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -5.0399  SlogP: 3.0982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12  Sterimol/B1: 2.51178  Sterimol/B2: 3.0781  Sterimol/B3: 5.41888
  Sterimol/B4: 9.59682  Sterimol/L: 16.3774 
 
 Surface and Volume Properties
  Accessible surface: 611.307  Positive charged surface: 445.215  Negative charged surface: 166.092  Volume: 380
  Hydrophobic surface: 489.998  Hydrophilic surface: 121.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02043910
IFLAB-ZINC04339661