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AURORAFEINCHEMIE-ZINC06780142

 MMsINC code: MMs00481823
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CC(C)C([NH3+])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/p+1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.96132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.13669  SlogP: 0.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145209  Sterimol/B1: 2.51383  Sterimol/B2: 2.72824  Sterimol/B3: 4.78365
  Sterimol/B4: 5.60668  Sterimol/L: 12.7475 
 
 Surface and Volume Properties
  Accessible surface: 451.481  Positive charged surface: 367.672  Negative charged surface: 83.8091  Volume: 232.125
  Hydrophobic surface: 308.608  Hydrophilic surface: 142.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00481822
AURORAFEINCHEMIE-ZINC06780142