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PUBCHEM-ZINC01852386

 MMsINC code: MMs02826365
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(CCC(C)C)CC
InChI:   InChI=1/C9H19NO/c1-4-8(9(10)11)6-5-7(2)3/h7-8H,4-6H2,1-3H3,(H2,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 1.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15213  Sterimol/B1: 2.02057  Sterimol/B2: 3.23804  Sterimol/B3: 3.67167
  Sterimol/B4: 6.60741  Sterimol/L: 10.948 
 
 Surface and Volume Properties
  Accessible surface: 388.658  Positive charged surface: 286.566  Negative charged surface: 102.092  Volume: 182.5
  Hydrophobic surface: 238.762  Hydrophilic surface: 149.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.