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PUBCHEM-ZINC04202258

 MMsINC code: MMs03098678
Type: Neutral
Formula: C12H24N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCC1CCCNC1
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10/h10,13H,4-9H2,1-3H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.41898  SlogP: 1.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527432  Sterimol/B1: 2.32057  Sterimol/B2: 2.57273  Sterimol/B3: 4.0709
  Sterimol/B4: 5.00856  Sterimol/L: 15.894 
 
 Surface and Volume Properties
  Accessible surface: 490.935  Positive charged surface: 387.477  Negative charged surface: 103.457  Volume: 244.25
  Hydrophobic surface: 359.477  Hydrophilic surface: 131.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03098679
PUBCHEM-ZINC04202258