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NCID-ZINC05608790

 MMsINC code: MMs02480395
Type: Neutral
Formula: C26H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.503 g/mol  logS: -5.43498  SlogP: 3.60254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113534  Sterimol/B1: 2.21255  Sterimol/B2: 3.20785  Sterimol/B3: 6.46253
  Sterimol/B4: 10.1118  Sterimol/L: 17.9859 
 
 Surface and Volume Properties
  Accessible surface: 739.982  Positive charged surface: 423.43  Negative charged surface: 316.552  Volume: 432.375
  Hydrophobic surface: 578.115  Hydrophilic surface: 161.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02480396
NCID-ZINC05608790