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CHEMDIV-ZINC02024027

 MMsINC code: MMs00869749
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)CNC(=O)CCCCCN
InChI:   InChI=1/C8H16N2O3/c9-5-3-1-2-4-7(11)10-6-8(12)13/h1-6,9H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.88482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: 0.06246  SlogP: -0.2937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225265  Sterimol/B1: 2.43708  Sterimol/B2: 2.47761  Sterimol/B3: 2.74489
  Sterimol/B4: 3.78098  Sterimol/L: 16.5071 
 
 Surface and Volume Properties
  Accessible surface: 425.935  Positive charged surface: 324.077  Negative charged surface: 101.858  Volume: 186.625
  Hydrophobic surface: 206.11  Hydrophilic surface: 219.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.