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PUBCHEM-ZINC05850957

 MMsINC code: MMs03416713
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(CC(O)=O)CN(N=O)CC
InChI:   InChI=1/C6H12N2O4/c1-2-8(7-12)4-5(9)3-6(10)11/h5,9H,2-4H2,1H3,(H,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.20674  SlogP: -0.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109358  Sterimol/B1: 2.47031  Sterimol/B2: 2.49282  Sterimol/B3: 3.57429
  Sterimol/B4: 5.16209  Sterimol/L: 12.1756 
 
 Surface and Volume Properties
  Accessible surface: 363.836  Positive charged surface: 220.184  Negative charged surface: 143.652  Volume: 159
  Hydrophobic surface: 214.823  Hydrophilic surface: 149.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03416714
PUBCHEM-ZINC05850957