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PUBCHEM-ZINC05593204

 MMsINC code: MMs03317162
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C)C)C(CC)C
InChI:   InChI=1/C8H17NO/c1-5-7(4)8(10)9-6(2)3/h6-7H,5H2,1-4H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.19318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.34365  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787298  Sterimol/B1: 2.74373  Sterimol/B2: 3.18347  Sterimol/B3: 3.23875
  Sterimol/B4: 4.05531  Sterimol/L: 11.9326 
 
 Surface and Volume Properties
  Accessible surface: 372.964  Positive charged surface: 267.447  Negative charged surface: 105.517  Volume: 168.5
  Hydrophobic surface: 257.851  Hydrophilic surface: 115.113
 
 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.