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PUBCHEM-ZINC05972848

 MMsINC code: MMs03468377
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(CCC)C1CC(N)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/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=19.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.25177  SlogP: 2.1191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946449  Sterimol/B1: 2.87959  Sterimol/B2: 3.61207  Sterimol/B3: 3.86167
  Sterimol/B4: 3.92084  Sterimol/L: 13.8842 
 
 Surface and Volume Properties
  Accessible surface: 413.262  Positive charged surface: 315.553  Negative charged surface: 97.7095  Volume: 205.875
  Hydrophobic surface: 304.672  Hydrophilic surface: 108.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03468378
PUBCHEM-ZINC05972848