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ASINEX-ZINC00359169

 MMsINC code: MMs00123964
Type: Ionized
Formula: C8H11N2O4-
SMILES:   O=C1NCCN(C1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C8H12N2O4/c11-6-5-10(4-3-9-6)7(12)1-2-8(13)14/h1-5H2,(H,9,11)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: 0.00134  SlogP: -2.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540373  Sterimol/B1: 2.5437  Sterimol/B2: 2.94773  Sterimol/B3: 3.43222
  Sterimol/B4: 5.26835  Sterimol/L: 12.9085 
 
 Surface and Volume Properties
  Accessible surface: 387.899  Positive charged surface: 250.312  Negative charged surface: 137.587  Volume: 176
  Hydrophobic surface: 174.427  Hydrophilic surface: 213.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00123963
ASINEX-ZINC00359169