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NCID-ZINC01672446

 MMsINC code: MMs02308496
Type: Neutral
Formula: C12H24N2O2
SMILES:   OC(=O)C(N)CCCCNC1CCCCC1
InChI:   InChI=1/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.12113  SlogP: 1.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370831  Sterimol/B1: 2.88486  Sterimol/B2: 3.1849  Sterimol/B3: 3.5007
  Sterimol/B4: 4.18653  Sterimol/L: 16.5522 
 
 Surface and Volume Properties
  Accessible surface: 497.66  Positive charged surface: 383.097  Negative charged surface: 114.564  Volume: 244
  Hydrophobic surface: 336.999  Hydrophilic surface: 160.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02308497
NCID-ZINC01672446