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AURORAFEINCHEMIE-ZINC06780197

 MMsINC code: MMs00481932
Type: Neutral
Formula: C11H22N2O2
SMILES:   O(C(C)(C)C)C(=O)NC1CCNCC1C
InChI:   InChI=1/C11H22N2O2/c1-8-7-12-6-5-9(8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.34265  SlogP: 1.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127054  Sterimol/B1: 2.04271  Sterimol/B2: 3.09646  Sterimol/B3: 3.77499
  Sterimol/B4: 6.77991  Sterimol/L: 12.3201 
 
 Surface and Volume Properties
  Accessible surface: 450.328  Positive charged surface: 343.196  Negative charged surface: 107.133  Volume: 226.75
  Hydrophobic surface: 322.718  Hydrophilic surface: 127.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00481933
AURORAFEINCHEMIE-ZINC06780197