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NCID-ZINC01590053

 MMsINC code: MMs02245113
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(CCCC)CC
InChI:   InChI=1/C8H17NO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=4.50793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.34088  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116197  Sterimol/B1: 2.64524  Sterimol/B2: 3.57371  Sterimol/B3: 3.93694
  Sterimol/B4: 4.89173  Sterimol/L: 11.1596 
 
 Surface and Volume Properties
  Accessible surface: 372.847  Positive charged surface: 272.354  Negative charged surface: 100.492  Volume: 165.375
  Hydrophobic surface: 233.223  Hydrophilic surface: 139.624
 
 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.