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NANOSIN-ZINC04747614

 MMsINC code: MMs02211281
Type: Ionized
Formula: C12H22NO+
SMILES:   OC(C[NH3+])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21NO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7,13H2/p+1/t8-,9+,10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -2.77269  SlogP: 0.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258283  Sterimol/B1: 2.55822  Sterimol/B2: 3.64862  Sterimol/B3: 3.94814
  Sterimol/B4: 5.37106  Sterimol/L: 11.0546 
 
 Surface and Volume Properties
  Accessible surface: 388.587  Positive charged surface: 344.773  Negative charged surface: 43.8136  Volume: 208
  Hydrophobic surface: 286.124  Hydrophilic surface: 102.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02211280
NANOSIN-ZINC04747614