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CHEMBLOCK-ZINC04687083

 MMsINC code: MMs00569113
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)=29.2276 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: 0.189947  Sterimol/B1: 2.54771  Sterimol/B2: 4.2958  Sterimol/B3: 5.3979
  Sterimol/B4: 5.52107  Sterimol/L: 11.8777 
 
 Surface and Volume Properties
  Accessible surface: 440.729  Positive charged surface: 394.064  Negative charged surface: 46.6644  Volume: 233.125
  Hydrophobic surface: 386.316  Hydrophilic surface: 54.413
 
 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:


MMs00569112
CHEMBLOCK-ZINC04687083