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PUBCHEM-ZINC06199956

 MMsINC code: MMs03607398
Type: Ionized
Formula: C11H22NO2+
SMILES:   O(C(=O)C1CC([NH2+]CC1)C)C(C)(C)C
InChI:   InChI=1/C11H21NO2/c1-8-7-9(5-6-12-8)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)=16.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.35896  SlogP: 0.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976896  Sterimol/B1: 2.4818  Sterimol/B2: 3.53045  Sterimol/B3: 3.58507
  Sterimol/B4: 5.69782  Sterimol/L: 13.1733 
 
 Surface and Volume Properties
  Accessible surface: 443.156  Positive charged surface: 351.268  Negative charged surface: 91.8875  Volume: 221.125
  Hydrophobic surface: 315.785  Hydrophilic surface: 127.371
 
 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:


MMs03607397
PUBCHEM-ZINC06199956