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PUBCHEM-ZINC05972840

 MMsINC code: MMs03468364
Type: Ionized
Formula: C11H22NO+
SMILES:   O=C(CCC)C1CC([NH3+])C(CC1)C
InChI:   InChI=1/C11H21NO/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h8-10H,3-7,12H2,1-2H3/p+1/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=15.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.22738  SlogP: 1.4023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916492  Sterimol/B1: 3.15119  Sterimol/B2: 3.44396  Sterimol/B3: 4.02229
  Sterimol/B4: 4.10393  Sterimol/L: 13.2023 
 
 Surface and Volume Properties
  Accessible surface: 426.816  Positive charged surface: 343.482  Negative charged surface: 83.3342  Volume: 210.625
  Hydrophobic surface: 299.985  Hydrophilic surface: 126.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03468363
PUBCHEM-ZINC05972840