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PUBCHEM-ZINC05763540

 MMsINC code: MMs03376877
Type: Ionized
Formula: C11H24NO+
SMILES:   OCC[NH2+]C1C(CCCC1C)(C)C
InChI:   InChI=1/C11H23NO/c1-9-5-4-6-11(2,3)10(9)12-7-8-13/h9-10,12-13H,4-8H2,1-3H3/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=31.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.207  SlogP: 0.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337355  Sterimol/B1: 2.31104  Sterimol/B2: 2.98153  Sterimol/B3: 4.79069
  Sterimol/B4: 7.53915  Sterimol/L: 10.6111 
 
 Surface and Volume Properties
  Accessible surface: 407.86  Positive charged surface: 337.531  Negative charged surface: 70.3287  Volume: 215.75
  Hydrophobic surface: 311.897  Hydrophilic surface: 95.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03376876
PUBCHEM-ZINC05763540