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CHEMBLOCK-ZINC04127217

 MMsINC code: MMs00543146
Type: Ionized
Formula: C11H22NO+
SMILES:   O=C1CC[NH+](C(C)(C)C)C(C)C1C
InChI:   InChI=1/C11H21NO/c1-8-9(2)12(11(3,4)5)7-6-10(8)13/h8-9H,6-7H2,1-5H3/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.21868  SlogP: 0.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276612  Sterimol/B1: 2.37314  Sterimol/B2: 3.47985  Sterimol/B3: 4.46223
  Sterimol/B4: 5.31784  Sterimol/L: 10.2729 
 
 Surface and Volume Properties
  Accessible surface: 392.16  Positive charged surface: 274.274  Negative charged surface: 117.886  Volume: 213.25
  Hydrophobic surface: 274.2  Hydrophilic surface: 117.96
 
 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:


MMs00543145
CHEMBLOCK-ZINC04127217