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PUBCHEM-ZINC06439159

 MMsINC code: MMs03729700
Type: Neutral
Formula: C18H28N2O5
SMILES:   O(CCC(C)C)c1ccc(cc1)C(NC(OCC)=O)NC(OCC)=O
InChI:   InChI=1/C18H28N2O5/c1-5-23-17(21)19-16(20-18(22)24-6-2)14-7-9-15(10-8-14)25-12-11-13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.85075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -4.00217  SlogP: 3.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026567  Sterimol/B1: 2.20269  Sterimol/B2: 2.99702  Sterimol/B3: 3.52992
  Sterimol/B4: 11.9305  Sterimol/L: 19.4003 
 
 Surface and Volume Properties
  Accessible surface: 700.726  Positive charged surface: 493.798  Negative charged surface: 206.927  Volume: 352.375
  Hydrophobic surface: 506.433  Hydrophilic surface: 194.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.