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OAKWOOD-ZINC02528070

MMsINC code: MMs02544367

Type: Neutral
Formula: C9H18N2
SMILES:   N(CCCCCC)CCC#N
InChI:   InChI=1/C9H18N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-6,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=-2.06886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -1.69141  SlogP: 2.06998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336874  Sterimol/B1: 2.5014  Sterimol/B2: 2.50492  Sterimol/B3: 2.50542
  Sterimol/B4: 3.04311  Sterimol/L: 16.3965 
 
 Surface and Volume Properties
  Accessible surface: 427.162  Positive charged surface: 332.996  Negative charged surface: 94.1665  Volume: 186.25
  Hydrophobic surface: 303.946  Hydrophilic surface: 123.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02544368
OAKWOOD-ZINC02528070