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ASINEX-ZINC04385897

 MMsINC code: MMs00330550
Type: Tautomer
Formula: C17H20N2O5
SMILES:   O(C)c1cc(ccc1)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-5-4-6-10(7-9)23-2/h4-7,12-14,22H,8H2,1-3H3,(H,19,20)/t12-,13+,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.28086  SlogP: 0.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143594  Sterimol/B1: 3.59419  Sterimol/B2: 4.29813  Sterimol/B3: 4.7308
  Sterimol/B4: 7.75962  Sterimol/L: 13.8286 
 
 Surface and Volume Properties
  Accessible surface: 538.697  Positive charged surface: 386.676  Negative charged surface: 152.021  Volume: 302.375
  Hydrophobic surface: 358.07  Hydrophilic surface: 180.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00330549
ASINEX-ZINC04385897