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IFLAB-ZINC04339604

 MMsINC code: MMs02043854
Type: Ionized
Formula: C23H26NO4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C/c1ccccc1OCC
InChI:   InChI=1/C23H25NO4/c1-2-27-20-9-5-4-8-16(20)14-21-22(26)17-10-11-19(25)18(23(17)28-21)15-24-12-6-3-7-13-24/h4-5,8-11,14,25H,2-3,6-7,12-13,15H2,1H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -5.16534  SlogP: 3.2423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16335  Sterimol/B1: 2.40947  Sterimol/B2: 5.77402  Sterimol/B3: 6.69859
  Sterimol/B4: 6.93178  Sterimol/L: 15.2758 
 
 Surface and Volume Properties
  Accessible surface: 666.025  Positive charged surface: 476.754  Negative charged surface: 189.272  Volume: 380.875
  Hydrophobic surface: 541.869  Hydrophilic surface: 124.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02043853
IFLAB-ZINC04339604