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NCID-ZINC01685353

 MMsINC code: MMs02318540
Type: Ionized
Formula: C11H24NO+
SMILES:   OCCC1[NH2+]C(CC1C(C)C)(C)C
InChI:   InChI=1/C11H23NO/c1-8(2)9-7-11(3,4)12-10(9)5-6-13/h8-10,12-13H,5-7H2,1-4H3/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.77133  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320582  Sterimol/B1: 2.71641  Sterimol/B2: 4.57046  Sterimol/B3: 5.07117
  Sterimol/B4: 5.45934  Sterimol/L: 10.2465 
 
 Surface and Volume Properties
  Accessible surface: 426.375  Positive charged surface: 329.672  Negative charged surface: 96.7029  Volume: 220.75
  Hydrophobic surface: 292.522  Hydrophilic surface: 133.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02318539
NCID-ZINC01685353