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PUBCHEM-ZINC01016748

 MMsINC code: MMs02757471
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(CC)c1ccc(-n2nc(C(OCC)=O)c(C(=O)C)c2C)cc1
InChI:   InChI=1/C17H20N2O4/c1-5-22-14-9-7-13(8-10-14)19-11(3)15(12(4)20)16(18-19)17(21)23-6-2/h7-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.4039  SlogP: 2.95872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297023  Sterimol/B1: 2.60061  Sterimol/B2: 3.64455  Sterimol/B3: 4.4758
  Sterimol/B4: 7.01531  Sterimol/L: 17.6402 
 
 Surface and Volume Properties
  Accessible surface: 603.237  Positive charged surface: 376.651  Negative charged surface: 226.586  Volume: 308
  Hydrophobic surface: 457.847  Hydrophilic surface: 145.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.