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IBS-ZINC05164762

 MMsINC code: MMs01927081
Type: Ionized
Formula: C24H26NO6+
SMILES:   O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(C[NH+]1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C24H25NO6/c1-15-4-3-11-25(12-15)13-19-20(26)10-9-18-22(27)21(14-30-23(18)19)31-17-7-5-16(6-8-17)24(28)29-2/h5-10,14-15,26H,3-4,11-13H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -5.12329  SlogP: 2.7555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109324  Sterimol/B1: 2.57014  Sterimol/B2: 3.46715  Sterimol/B3: 5.48778
  Sterimol/B4: 9.01466  Sterimol/L: 18.5119 
 
 Surface and Volume Properties
  Accessible surface: 707.774  Positive charged surface: 503.517  Negative charged surface: 204.257  Volume: 405.875
  Hydrophobic surface: 570.756  Hydrophilic surface: 137.018
 
 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:


MMs01927080
IBS-ZINC05164762