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PUBCHEM-ZINC06855099

 MMsINC code: MMs03874806
Type: Neutral
Formula: C12H20N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)C1CC1
InChI:   InChI=1/C12H20N2O3/c15-11(2-1-3-12(16)17)14-8-6-13(7-9-14)10-4-5-10/h10H,1-9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.303 g/mol  logS: -0.21768  SlogP: 0.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529638  Sterimol/B1: 2.46269  Sterimol/B2: 3.22322  Sterimol/B3: 3.67625
  Sterimol/B4: 5.45734  Sterimol/L: 16.5521 
 
 Surface and Volume Properties
  Accessible surface: 480.198  Positive charged surface: 358.278  Negative charged surface: 121.92  Volume: 241.125
  Hydrophobic surface: 309.206  Hydrophilic surface: 170.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.