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PUBCHEM-ZINC03869184

 MMsINC code: MMs03078309
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1NCCCCCC(=O)NCCCCC1
InChI:   InChI=1/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -1.05898  SlogP: 1.3532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153117  Sterimol/B1: 2.80401  Sterimol/B2: 3.80986  Sterimol/B3: 4.7821
  Sterimol/B4: 5.35643  Sterimol/L: 10.8094 
 
 Surface and Volume Properties
  Accessible surface: 424.029  Positive charged surface: 338.453  Negative charged surface: 85.5759  Volume: 235.125
  Hydrophobic surface: 337.958  Hydrophilic surface: 86.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.