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NCID-ZINC01759082

 MMsINC code: MMs02366350
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(C)C)C(N)CC
InChI:   InChI=1/C7H17NO/c1-4-6(8)7(9)5(2)3/h5-7,9H,4,8H2,1-3H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33909  SlogP: 0.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17273  Sterimol/B1: 2.98924  Sterimol/B2: 3.18217  Sterimol/B3: 3.76484
  Sterimol/B4: 4.04926  Sterimol/L: 10.9287 
 
 Surface and Volume Properties
  Accessible surface: 338.686  Positive charged surface: 250.086  Negative charged surface: 88.6005  Volume: 153.375
  Hydrophobic surface: 207.198  Hydrophilic surface: 131.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02366351
NCID-ZINC01759082