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ASINEX-ZINC04535641

 MMsINC code: MMs00349294
Type: Tautomer
Formula: C17H22N2O5
SMILES:   O(C)c1cc(ccc1)C1N(CCNCCO)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20,22H,6-9H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -1.71684  SlogP: 0.657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137286  Sterimol/B1: 2.30453  Sterimol/B2: 4.63664  Sterimol/B3: 6.48811
  Sterimol/B4: 7.5232  Sterimol/L: 15.0941 
 
 Surface and Volume Properties
  Accessible surface: 592.625  Positive charged surface: 424.408  Negative charged surface: 168.216  Volume: 317.75
  Hydrophobic surface: 396.551  Hydrophilic surface: 196.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00349293
ASINEX-ZINC04535641