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ASINEX-ZINC04713437

 MMsINC code: MMs00362934
Type: Neutral
Formula: C9H19NO
SMILES:   OCC1CC(CC(C1)C)CN
InChI:   InChI=1/C9H19NO/c1-7-2-8(5-10)4-9(3-7)6-11/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.01661  SlogP: 0.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130644  Sterimol/B1: 2.03761  Sterimol/B2: 2.76482  Sterimol/B3: 3.05835
  Sterimol/B4: 6.98952  Sterimol/L: 11.6215 
 
 Surface and Volume Properties
  Accessible surface: 378.966  Positive charged surface: 322.183  Negative charged surface: 56.7833  Volume: 178.125
  Hydrophobic surface: 248.248  Hydrophilic surface: 130.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00362935
ASINEX-ZINC04713437