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PUBCHEM-ZINC05972840

 MMsINC code: MMs03468363
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)=23.7032 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: 0.104322  Sterimol/B1: 3.23328  Sterimol/B2: 3.29416  Sterimol/B3: 4.04878
  Sterimol/B4: 4.07699  Sterimol/L: 12.7975 
 
 Surface and Volume Properties
  Accessible surface: 413.374  Positive charged surface: 312.739  Negative charged surface: 100.634  Volume: 205.25
  Hydrophobic surface: 297.503  Hydrophilic surface: 115.871
 
 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


MMs03468364
PUBCHEM-ZINC05972840