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ACROSORGANICS-ZINC01532111

 MMsINC code: MMs00008989
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)CCC(=O)NN(C)C
InChI:   InChI=1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.70434  SlogP: -0.556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074331  Sterimol/B1: 2.36719  Sterimol/B2: 3.15518  Sterimol/B3: 3.28278
  Sterimol/B4: 4.77678  Sterimol/L: 12.6184 
 
 Surface and Volume Properties
  Accessible surface: 371.929  Positive charged surface: 288.586  Negative charged surface: 83.3433  Volume: 153.5
  Hydrophobic surface: 226.656  Hydrophilic surface: 145.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00008990
ACROSORGANICS-ZINC01532111