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PUBCHEM-ZINC05188647

 MMsINC code: MMs03221843
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C(NCC(=O)NO)C1CCCCC1
InChI:   InChI=1/C9H16N2O3/c12-8(11-14)6-10-9(13)7-4-2-1-3-5-7/h7,14H,1-6H2,(H,10,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -1.69958  SlogP: 0.1883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460155  Sterimol/B1: 2.5965  Sterimol/B2: 3.33296  Sterimol/B3: 3.43029
  Sterimol/B4: 4.25838  Sterimol/L: 14.5167 
 
 Surface and Volume Properties
  Accessible surface: 413.49  Positive charged surface: 296.676  Negative charged surface: 116.813  Volume: 191
  Hydrophobic surface: 241.572  Hydrophilic surface: 171.918
 
 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.