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CHEMBLOCK-ZINC00100084

 MMsINC code: MMs00497701
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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Potential Energy
Epot(MMFF94)=168.649 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: 0.334391  Sterimol/B1: 2.42506  Sterimol/B2: 4.31106  Sterimol/B3: 5.61195
  Sterimol/B4: 7.43478  Sterimol/L: 13.1892 
 
 Surface and Volume Properties
  Accessible surface: 522.813  Positive charged surface: 387.965  Negative charged surface: 134.848  Volume: 298.375
  Hydrophobic surface: 361.152  Hydrophilic surface: 161.661
 
 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:


MMs00497700
CHEMBLOCK-ZINC00100084