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CHEMDIV-ZINC04566316

 MMsINC code: MMs00937898
Type: Ionized
Formula: C12H19N2O8-
SMILES:   O(C(=O)CN(CC[NH+](CC(=O)[O-])CC(OC)=O)CC(=O)[O-])C
InChI:   InChI=1/C12H20N2O8/c1-21-11(19)7-13(5-9(15)16)3-4-14(6-10(17)18)8-12(20)22-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.29 g/mol  logS: -0.69085  SlogP: -5.9809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081381  Sterimol/B1: 3.22382  Sterimol/B2: 3.24041  Sterimol/B3: 5.37968
  Sterimol/B4: 6.091  Sterimol/L: 16.1535 
 
 Surface and Volume Properties
  Accessible surface: 542.258  Positive charged surface: 387.304  Negative charged surface: 154.954  Volume: 282.375
  Hydrophobic surface: 330.162  Hydrophilic surface: 212.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00937897
CHEMDIV-ZINC04566316