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PUBCHEM-ZINC04762942

 MMsINC code: MMs03167819
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.128 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: 0.0618234  Sterimol/B1: 2.48572  Sterimol/B2: 3.28274  Sterimol/B3: 4.37412
  Sterimol/B4: 10.0254  Sterimol/L: 19.84 
 
 Surface and Volume Properties
  Accessible surface: 681.93  Positive charged surface: 488.7  Negative charged surface: 193.229  Volume: 351.75
  Hydrophobic surface: 496.596  Hydrophilic surface: 185.334
 
 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.