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CHEMBLOCK-ZINC03669702

 MMsINC code: MMs00540020
Type: Ionized
Formula: C12H22NO2+
SMILES:   O(C(CC)C#CC[NH+](CC)CC)C(=O)C
InChI:   InChI=1/C12H21NO2/c1-5-12(15-11(4)14)9-8-10-13(6-2)7-3/h12H,5-7,10H2,1-4H3/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.464114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -1.99121  SlogP: 0.256208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142835  Sterimol/B1: 2.84728  Sterimol/B2: 3.53058  Sterimol/B3: 3.88024
  Sterimol/B4: 6.3838  Sterimol/L: 13.3079 
 
 Surface and Volume Properties
  Accessible surface: 487.593  Positive charged surface: 359.04  Negative charged surface: 128.552  Volume: 242.25
  Hydrophobic surface: 360.848  Hydrophilic surface: 126.745
 
 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:


MMs00540019
CHEMBLOCK-ZINC03669702