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PUBCHEM-ZINC06115972

 MMsINC code: MMs03544854
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(CC)C)C(C)(C)C
InChI:   InChI=1/C9H19NO/c1-6-7(2)10-8(11)9(3,4)5/h7H,6H2,1-5H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=13.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.23197  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171449  Sterimol/B1: 2.10218  Sterimol/B2: 3.2709  Sterimol/B3: 3.70396
  Sterimol/B4: 5.88254  Sterimol/L: 10.8666 
 
 Surface and Volume Properties
  Accessible surface: 384.677  Positive charged surface: 270.027  Negative charged surface: 114.65  Volume: 184.25
  Hydrophobic surface: 270.739  Hydrophilic surface: 113.938
 
 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.