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PUBCHEM-ZINC03157487

 MMsINC code: MMs03002746
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(C(C)C)C(=O)NCCOC(=O)Nc1ccccc1
InChI:   InChI=1/C13H18N2O4/c1-10(2)19-12(16)14-8-9-18-13(17)15-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.5676  SlogP: 2.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313506  Sterimol/B1: 2.28773  Sterimol/B2: 3.21019  Sterimol/B3: 4.81979
  Sterimol/B4: 5.6969  Sterimol/L: 18.0966 
 
 Surface and Volume Properties
  Accessible surface: 546.288  Positive charged surface: 368.534  Negative charged surface: 177.755  Volume: 257.25
  Hydrophobic surface: 389.869  Hydrophilic surface: 156.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.