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PUBCHEM-ZINC05298746

 MMsINC code: MMs03235401
Type: Neutral
Formula: C8H16N2O3
SMILES:   O=C(NCC(=O)NO)CCCCC
InChI:   InChI=1/C8H16N2O3/c1-2-3-4-5-7(11)9-6-8(12)10-13/h13H,2-6H2,1H3,(H,9,11)(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -1.59985  SlogP: 0.1883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203827  Sterimol/B1: 2.37495  Sterimol/B2: 2.37579  Sterimol/B3: 3.05784
  Sterimol/B4: 3.5802  Sterimol/L: 16.7558 
 
 Surface and Volume Properties
  Accessible surface: 430.544  Positive charged surface: 308.409  Negative charged surface: 122.135  Volume: 187
  Hydrophobic surface: 224.577  Hydrophilic surface: 205.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.