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PUBCHEM-ZINC05425925

 MMsINC code: MMs03266729
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)C1N(N=O)CCCCC1
InChI:   InChI=1/C7H12N2O3/c10-7(11)6-4-2-1-3-5-9(6)8-12/h6H,1-5H2,(H,10,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.74259  SlogP: 0.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230912  Sterimol/B1: 2.77067  Sterimol/B2: 3.42285  Sterimol/B3: 3.55813
  Sterimol/B4: 5.25  Sterimol/L: 10.0877 
 
 Surface and Volume Properties
  Accessible surface: 334.77  Positive charged surface: 215.477  Negative charged surface: 119.293  Volume: 154.25
  Hydrophobic surface: 246.316  Hydrophilic surface: 88.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03266730
PUBCHEM-ZINC05425925