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PUBCHEM-ZINC05954928

 MMsINC code: MMs03458763
Type: Neutral
Formula: C13H25NO
SMILES:   OC1(CC(N(C2C1CCCC2)C)C)CC
InChI:   InChI=1/C13H25NO/c1-4-13(15)9-10(2)14(3)12-8-6-5-7-11(12)13/h10-12,15H,4-9H2,1-3H3/t10-,11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=58.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -1.83839  SlogP: 2.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19312  Sterimol/B1: 3.21168  Sterimol/B2: 3.27331  Sterimol/B3: 4.18843
  Sterimol/B4: 5.70204  Sterimol/L: 11.2767 
 
 Surface and Volume Properties
  Accessible surface: 411.201  Positive charged surface: 331.165  Negative charged surface: 80.0364  Volume: 233.375
  Hydrophobic surface: 354.687  Hydrophilic surface: 56.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03458764
PUBCHEM-ZINC05954928