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PUBCHEM-ZINC03875239

 MMsINC code: MMs03082871
Type: Neutral
Formula: C25H28N2O6
SMILES:   O1c2c(cccc2)C(O)=C(C(CC)c2cc(NC(=O)CNC(OC(C)(C)C)=O)ccc2)C1=
O
InChI:   InChI=1/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.507 g/mol  logS: -6.74759  SlogP: 4.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675745  Sterimol/B1: 2.29554  Sterimol/B2: 3.95161  Sterimol/B3: 7.22588
  Sterimol/B4: 7.23693  Sterimol/L: 20.7096 
 
 Surface and Volume Properties
  Accessible surface: 745.573  Positive charged surface: 485.986  Negative charged surface: 259.587  Volume: 426
  Hydrophobic surface: 524.429  Hydrophilic surface: 221.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.