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PUBCHEM-ZINC04203744

 MMsINC code: MMs03099759
Type: Ionized
Formula: C11H22NO2+
SMILES:   O(C(=O)C1CC[NH2+]CC1C)C(C)(C)C
InChI:   InChI=1/C11H21NO2/c1-8-7-12-6-5-9(8)10(13)14-11(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=19.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.23352  SlogP: 0.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162217  Sterimol/B1: 2.34496  Sterimol/B2: 2.91706  Sterimol/B3: 4.41691
  Sterimol/B4: 5.66971  Sterimol/L: 11.7991 
 
 Surface and Volume Properties
  Accessible surface: 425.22  Positive charged surface: 338.282  Negative charged surface: 86.9377  Volume: 221.375
  Hydrophobic surface: 288.214  Hydrophilic surface: 137.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03099758
PUBCHEM-ZINC04203744