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PUBCHEM-ZINC05593192

 MMsINC code: MMs03317148
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1CC(CCC1)C)C(CC)C
InChI:   InChI=1/C11H21NO/c1-4-10(3)11(13)12-7-5-6-9(2)8-12/h9-10H,4-8H2,1-3H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.53916  SlogP: 2.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120348  Sterimol/B1: 2.59903  Sterimol/B2: 2.97984  Sterimol/B3: 4.31884
  Sterimol/B4: 5.25839  Sterimol/L: 12.0205 
 
 Surface and Volume Properties
  Accessible surface: 412.22  Positive charged surface: 308.898  Negative charged surface: 103.322  Volume: 208.375
  Hydrophobic surface: 323.508  Hydrophilic surface: 88.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.