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NCID-ZINC04995175

 MMsINC code: MMs02425997
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC1N(CCC1)C)C
InChI:   InChI=1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=17.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156715  Sterimol/B1: 2.37966  Sterimol/B2: 3.86594  Sterimol/B3: 3.89598
  Sterimol/B4: 4.16859  Sterimol/L: 10.6348 
 
 Surface and Volume Properties
  Accessible surface: 357.01  Positive charged surface: 300.124  Negative charged surface: 56.8861  Volume: 163.5
  Hydrophobic surface: 291.382  Hydrophilic surface: 65.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02425998
NCID-ZINC04995175