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NCID-ZINC04830612

 MMsINC code: MMs02410766
Type: Neutral
Formula: C20H28N2O6
SMILES:   O(C(=O)C(NC(=O)c1ccc(NCCC(=O)C)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C20H28N2O6/c1-4-27-18(24)11-10-17(20(26)28-5-2)22-19(25)15-6-8-16(9-7-15)21-13-12-14(3)23/h6-9,17,21H,4-5,10-13H2,1-3H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.452 g/mol  logS: -3.10255  SlogP: 2.0824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547832  Sterimol/B1: 2.29698  Sterimol/B2: 3.85054  Sterimol/B3: 4.20161
  Sterimol/B4: 12.7949  Sterimol/L: 19.5181 
 
 Surface and Volume Properties
  Accessible surface: 757.918  Positive charged surface: 509.429  Negative charged surface: 248.489  Volume: 385.875
  Hydrophobic surface: 550.974  Hydrophilic surface: 206.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.