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PUBCHEM-ZINC06396468

 MMsINC code: MMs03705991
Type: Ionized
Formula: C12H22NO2+
SMILES:   OC1CC[NH+]2C(CCC2)C1C(=O)CCC
InChI:   InChI=1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=9.67747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -0.97667  SlogP: -0.2163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157629  Sterimol/B1: 3.0595  Sterimol/B2: 3.7495  Sterimol/B3: 3.94024
  Sterimol/B4: 5.61151  Sterimol/L: 12.3446 
 
 Surface and Volume Properties
  Accessible surface: 437.429  Positive charged surface: 364.293  Negative charged surface: 73.136  Volume: 223.375
  Hydrophobic surface: 349.998  Hydrophilic surface: 87.431
 
 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:


MMs03705990
PUBCHEM-ZINC06396468