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ENAMINE-ZINC03489735

 MMsINC code: MMs01470570
Type: Neutral
Formula: C13H16N2O4
SMILES:   O(C(=O)c1ccc(cc1)CC)CC(=O)NC(=O)NC
InChI:   InChI=1/C13H16N2O4/c1-3-9-4-6-10(7-5-9)12(17)19-8-11(16)15-13(18)14-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.15685  SlogP: 0.86137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147395  Sterimol/B1: 2.10311  Sterimol/B2: 2.4578  Sterimol/B3: 3.49206
  Sterimol/B4: 5.48679  Sterimol/L: 18.8289 
 
 Surface and Volume Properties
  Accessible surface: 529.994  Positive charged surface: 361.565  Negative charged surface: 168.429  Volume: 251.25
  Hydrophobic surface: 355.542  Hydrophilic surface: 174.452
 
 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.