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PUBCHEM-ZINC04764465

 MMsINC code: MMs03168162
Type: Neutral
Formula: C17H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C17H24N2O6/c1-3-7-13(15(21)18-14(10-20)16(22)24-2)19-17(23)25-11-12-8-5-4-6-9-12/h4-6,8-9,13-14,20H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.387 g/mol  logS: -3.03023  SlogP: 0.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441565  Sterimol/B1: 2.13999  Sterimol/B2: 3.51282  Sterimol/B3: 3.57796
  Sterimol/B4: 8.84474  Sterimol/L: 20.0397 
 
 Surface and Volume Properties
  Accessible surface: 660.212  Positive charged surface: 464.563  Negative charged surface: 195.649  Volume: 334.5
  Hydrophobic surface: 474.13  Hydrophilic surface: 186.082
 
 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.