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PUBCHEM-ZINC02389756

 MMsINC code: MMs02886933
Type: Neutral
Formula: C12H26N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCN
InChI:   InChI=1/C12H26N2O2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10,13H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.67123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: -1.83522  SlogP: 2.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301102  Sterimol/B1: 2.31382  Sterimol/B2: 2.46618  Sterimol/B3: 3.9978
  Sterimol/B4: 4.91748  Sterimol/L: 19.2036 
 
 Surface and Volume Properties
  Accessible surface: 538.643  Positive charged surface: 428.511  Negative charged surface: 110.132  Volume: 255.625
  Hydrophobic surface: 368.447  Hydrophilic surface: 170.196
 
 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


MMs02886934
PUBCHEM-ZINC02389756