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NCID-ZINC01729794

 MMsINC code: MMs02352931
Type: Neutral
Formula: C10H16N2O3
SMILES:   O=C1N(CC(O)=O)C2(NC1)CCCCC2
InChI:   InChI=1/C10H16N2O3/c13-8-6-11-10(4-2-1-3-5-10)12(8)7-9(14)15/h11H,1-7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -1.09584  SlogP: 0.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35977  Sterimol/B1: 2.34303  Sterimol/B2: 3.25395  Sterimol/B3: 3.70171
  Sterimol/B4: 6.27651  Sterimol/L: 9.44452 
 
 Surface and Volume Properties
  Accessible surface: 379.765  Positive charged surface: 268.909  Negative charged surface: 110.856  Volume: 195.75
  Hydrophobic surface: 231.03  Hydrophilic surface: 148.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02352932
NCID-ZINC01729794