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CHEMBLOCK-ZINC04687084

 MMsINC code: MMs00569115
Type: Ionized
Formula: C12H24NO2+
SMILES:   OC1C2C([NH+](CC1)CCOC)CCCC2
InChI:   InChI=1/C12H23NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-12,14H,2-9H2,1H3/p+1/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=27.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.10045  SlogP: -0.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18938  Sterimol/B1: 2.54054  Sterimol/B2: 4.05881  Sterimol/B3: 5.23666
  Sterimol/B4: 5.74955  Sterimol/L: 11.9008 
 
 Surface and Volume Properties
  Accessible surface: 439.548  Positive charged surface: 397.225  Negative charged surface: 42.3223  Volume: 234.375
  Hydrophobic surface: 391.314  Hydrophilic surface: 48.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00569114
CHEMBLOCK-ZINC04687084