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CHEMBRIDGE-ZINC02837506

 MMsINC code: MMs00723234
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.89994 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: 0.166663  Sterimol/B1: 2.1732  Sterimol/B2: 2.62443  Sterimol/B3: 4.72081
  Sterimol/B4: 6.83683  Sterimol/L: 11.9946 
 
 Surface and Volume Properties
  Accessible surface: 462.541  Positive charged surface: 339.998  Negative charged surface: 122.544  Volume: 241.625
  Hydrophobic surface: 340.848  Hydrophilic surface: 121.693
 
 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:


MMs00723233
CHEMBRIDGE-ZINC02837506