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IBS-ZINC05388057

 MMsINC code: MMs01945032
Type: Ionized
Formula: C21H24NO4+
SMILES:   o1cccc1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CC(CC(C2)C)C)C\1=O
InChI:   InChI=1/C21H23NO4/c1-13-8-14(2)11-22(10-13)12-17-18(23)6-5-16-20(24)19(26-21(16)17)9-15-4-3-7-25-15/h3-7,9,13-14,23H,8,10-12H2,1-2H3/p+1/b19-9-/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -4.94286  SlogP: 2.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20284  Sterimol/B1: 2.17876  Sterimol/B2: 4.32328  Sterimol/B3: 6.14369
  Sterimol/B4: 8.04939  Sterimol/L: 13.4368 
 
 Surface and Volume Properties
  Accessible surface: 577.103  Positive charged surface: 382.805  Negative charged surface: 194.298  Volume: 347.875
  Hydrophobic surface: 452.876  Hydrophilic surface: 124.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01945031
IBS-ZINC05388057