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NCID-ZINC04995520

 MMsINC code: MMs02426142
Type: Neutral
Formula: C6H10N2O4
SMILES:   OC(=O)C1N([N+](=O)[O-])CCCC1
InChI:   InChI=1/C6H10N2O4/c9-6(10)5-3-1-2-4-7(5)8(11)12/h5H,1-4H2,(H,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: -0.87411  SlogP: 0.1172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173327  Sterimol/B1: 2.66024  Sterimol/B2: 3.01637  Sterimol/B3: 3.04021
  Sterimol/B4: 6.11904  Sterimol/L: 9.95048 
 
 Surface and Volume Properties
  Accessible surface: 329.309  Positive charged surface: 199.091  Negative charged surface: 130.218  Volume: 144
  Hydrophobic surface: 180.379  Hydrophilic surface: 148.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02426143
NCID-ZINC04995520