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IBS-ZINC02434401

 MMsINC code: MMs01862995
Type: Tautomer
Formula: C25H27NO7
SMILES:   O(C)c1cc(ccc1O)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC=C)c
c1
InChI:   InChI=1/C25H27NO7/c1-4-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-5-14-31-2)25(30)24(21)29/h4,6-11,15,22,27-28H,1,5,12-14H2,2-3H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.491 g/mol  logS: -4.44205  SlogP: 3.5193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599802  Sterimol/B1: 2.60927  Sterimol/B2: 3.8269  Sterimol/B3: 4.34482
  Sterimol/B4: 9.59224  Sterimol/L: 21.7263 
 
 Surface and Volume Properties
  Accessible surface: 758.575  Positive charged surface: 538.914  Negative charged surface: 219.661  Volume: 429
  Hydrophobic surface: 533.663  Hydrophilic surface: 224.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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:


MMs01862992
IBS-ZINC02434401