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ENAMINE-ZINC03518125

 MMsINC code: MMs01487343
Type: Neutral
Formula: C11H14N2O5
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)NC(OCC)=O
InChI:   InChI=1/C11H14N2O5/c1-3-17-11(16)12-9(14)7-18-10(15)8-5-4-6-13(8)2/h4-6H,3,7H2,1-2H3,(H,12,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -1.22067  SlogP: 0.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993419  Sterimol/B1: 2.37707  Sterimol/B2: 2.5057  Sterimol/B3: 4.14156
  Sterimol/B4: 4.25605  Sterimol/L: 17.858 
 
 Surface and Volume Properties
  Accessible surface: 496.079  Positive charged surface: 332.915  Negative charged surface: 163.165  Volume: 231
  Hydrophobic surface: 311.461  Hydrophilic surface: 184.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.