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PUBCHEM-ZINC06855122

 MMsINC code: MMs03874835
Type: Neutral
Formula: C11H20N2O3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)NCCN
InChI:   InChI=1/C11H20N2O3/c12-5-6-13-9(14)7-11(8-10(15)16)3-1-2-4-11/h1-8,12H2,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -1.37476  SlogP: 0.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1145  Sterimol/B1: 2.50304  Sterimol/B2: 2.96577  Sterimol/B3: 4.33315
  Sterimol/B4: 7.39371  Sterimol/L: 13.5922 
 
 Surface and Volume Properties
  Accessible surface: 456.545  Positive charged surface: 355.243  Negative charged surface: 101.301  Volume: 224
  Hydrophobic surface: 279.531  Hydrophilic surface: 177.014
 
 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.