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CHEMBRIDGE-ZINC02837505

 MMsINC code: MMs00723232
Type: Ionized
Formula: C12H22NO2+
SMILES:   O(C(CC#CC[NH+](CC)CC)C)C(=O)C
InChI:   InChI=1/C12H21NO2/c1-5-13(6-2)10-8-7-9-11(3)15-12(4)14/h11H,5-6,9-10H2,1-4H3/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.86278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -1.67136  SlogP: 0.256208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184468  Sterimol/B1: 2.50311  Sterimol/B2: 3.60768  Sterimol/B3: 5.4202
  Sterimol/B4: 5.45705  Sterimol/L: 12.2776 
 
 Surface and Volume Properties
  Accessible surface: 458.635  Positive charged surface: 339.655  Negative charged surface: 118.98  Volume: 243.375
  Hydrophobic surface: 338.769  Hydrophilic surface: 119.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00723231
CHEMBRIDGE-ZINC02837505