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PUBCHEM-ZINC04762938

 MMsINC code: MMs03167818
Type: Neutral
Formula: C18H26N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C18H26N2O6/c1-3-4-10-14(16(22)19-15(11-21)17(23)25-2)20-18(24)26-12-13-8-6-5-7-9-13/h5-9,14-15,21H,3-4,10-12H2,1-2H3,(H,19,22)(H,20,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.414 g/mol  logS: -3.54545  SlogP: 1.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468213  Sterimol/B1: 2.49406  Sterimol/B2: 3.37378  Sterimol/B3: 3.94728
  Sterimol/B4: 9.92246  Sterimol/L: 20.0148 
 
 Surface and Volume Properties
  Accessible surface: 690.472  Positive charged surface: 486.11  Negative charged surface: 204.362  Volume: 353.125
  Hydrophobic surface: 502.309  Hydrophilic surface: 188.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.