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NCID-ZINC05608787

 MMsINC code: MMs02480393
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0614 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: 0.156203  Sterimol/B1: 2.097  Sterimol/B2: 4.18082  Sterimol/B3: 7.35118
  Sterimol/B4: 9.90716  Sterimol/L: 17.557 
 
 Surface and Volume Properties
  Accessible surface: 745.118  Positive charged surface: 426.121  Negative charged surface: 318.997  Volume: 430.25
  Hydrophobic surface: 592.785  Hydrophilic surface: 152.333
 
 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


MMs02480394
NCID-ZINC05608787