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NCID-ZINC01583164

 MMsINC code: MMs02240059
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(CCC(C)C)C)C
InChI:   InChI=1/C9H19NO/c1-7(2)5-6-8(3)10-9(4)11/h7-8H,5-6H2,1-4H3,(H,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=8.44836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.17232  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085944  Sterimol/B1: 3.06644  Sterimol/B2: 3.11828  Sterimol/B3: 3.84629
  Sterimol/B4: 4.83981  Sterimol/L: 12.0225 
 
 Surface and Volume Properties
  Accessible surface: 403.386  Positive charged surface: 283.948  Negative charged surface: 119.437  Volume: 184.875
  Hydrophobic surface: 296.562  Hydrophilic surface: 106.824
 
 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.