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ASINEX-ZINC01822037

 MMsINC code: MMs00258672
Type: Ionized
Formula: C9H9N2O5-
SMILES:   o1cccc1C(=O)NCC(=O)NCC(=O)[O-]
InChI:   InChI=1/C9H10N2O5/c12-7(10-5-8(13)14)4-11-9(15)6-2-1-3-16-6/h1-3H,4-5H2,(H,10,12)(H,11,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.18 g/mol  logS: -1.71144  SlogP: -2.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0091723  Sterimol/B1: 2.37701  Sterimol/B2: 2.38011  Sterimol/B3: 3.61475
  Sterimol/B4: 4.49362  Sterimol/L: 16.0337 
 
 Surface and Volume Properties
  Accessible surface: 436.357  Positive charged surface: 226.762  Negative charged surface: 209.594  Volume: 192.125
  Hydrophobic surface: 228.083  Hydrophilic surface: 208.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00258671
ASINEX-ZINC01822037