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PUBCHEM-ZINC05924026

 MMsINC code: MMs03445413
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+/m1/s1

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Potential Energy
Epot(MMFF94)=51.6641 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: 0.215237  Sterimol/B1: 2.34262  Sterimol/B2: 2.52013  Sterimol/B3: 4.55338
  Sterimol/B4: 7.26118  Sterimol/L: 10.8557 
 
 Surface and Volume Properties
  Accessible surface: 414.876  Positive charged surface: 325.553  Negative charged surface: 89.3228  Volume: 232.875
  Hydrophobic surface: 342.179  Hydrophilic surface: 72.697
 
 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


MMs03445414
PUBCHEM-ZINC05924026