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AURORAFEINCHEMIE-ZINC06780142

 MMsINC code: MMs00481822
Type: Neutral
Formula: C11H22N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CC(C)C(N)CC1
InChI:   InChI=1/C11H22N2O2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.16108  SlogP: 1.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147715  Sterimol/B1: 2.50047  Sterimol/B2: 2.58204  Sterimol/B3: 4.83803
  Sterimol/B4: 5.29608  Sterimol/L: 12.8097 
 
 Surface and Volume Properties
  Accessible surface: 436.103  Positive charged surface: 338.492  Negative charged surface: 97.6116  Volume: 225
  Hydrophobic surface: 303.321  Hydrophilic surface: 132.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481823
AURORAFEINCHEMIE-ZINC06780142