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CHEMBLOCK-ZINC04171419

 MMsINC code: MMs00544807
Type: Tautomer
Formula: C17H20N2O5
SMILES:   O(C)c1ccc(cc1)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)9-4-6-10(23-2)7-5-9/h4-7,12-14,22H,8H2,1-3H3,(H,19,20)/t12-,13-,14+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.051 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: 0.294376  Sterimol/B1: 2.79767  Sterimol/B2: 5.31683  Sterimol/B3: 5.56998
  Sterimol/B4: 6.00491  Sterimol/L: 12.2501 
 
 Surface and Volume Properties
  Accessible surface: 499.861  Positive charged surface: 352.641  Negative charged surface: 147.22  Volume: 291
  Hydrophobic surface: 320.143  Hydrophilic surface: 179.718
 
 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:


MMs00544805
CHEMBLOCK-ZINC04171419