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ENAMINE-ZINC05254333

 MMsINC code: MMs01601850
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C(=O)c1ccc(cc1)COC)CC(=O)NC(=O)NC1CCCC1
InChI:   InChI=1/C17H22N2O5/c1-23-10-12-6-8-13(9-7-12)16(21)24-11-15(20)19-17(22)18-14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H2,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -3.23983  SlogP: 2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173864  Sterimol/B1: 2.46452  Sterimol/B2: 2.66881  Sterimol/B3: 4.13951
  Sterimol/B4: 6.11581  Sterimol/L: 22.1483 
 
 Surface and Volume Properties
  Accessible surface: 640.67  Positive charged surface: 460.352  Negative charged surface: 180.318  Volume: 320.125
  Hydrophobic surface: 485.66  Hydrophilic surface: 155.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.