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ASINEX-ZINC04290971

 MMsINC code: MMs00323036
Type: Neutral
Formula: C10H21NO
SMILES:   OC(CNC1CC(CCC1)C)C
InChI:   InChI=1/C10H21NO/c1-8-4-3-5-10(6-8)11-7-9(2)12/h8-12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.46851  SlogP: 1.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125296  Sterimol/B1: 2.50321  Sterimol/B2: 2.56566  Sterimol/B3: 4.22964
  Sterimol/B4: 5.34183  Sterimol/L: 12.5538 
 
 Surface and Volume Properties
  Accessible surface: 402.244  Positive charged surface: 311.4  Negative charged surface: 90.8448  Volume: 194.75
  Hydrophobic surface: 308.521  Hydrophilic surface: 93.723
 
 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


MMs00323037
ASINEX-ZINC04290971