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NCID-ZINC01596345

 MMsINC code: MMs02250404
Type: Neutral
Formula: C13H26O2
SMILES:   O(C(CC(C)C)C)C(=O)CCCCCC
InChI:   InChI=1/C13H26O2/c1-5-6-7-8-9-13(14)15-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=13.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.15535  SlogP: 3.9346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539409  Sterimol/B1: 2.87143  Sterimol/B2: 3.79482  Sterimol/B3: 3.89108
  Sterimol/B4: 5.06943  Sterimol/L: 16.8207 
 
 Surface and Volume Properties
  Accessible surface: 520.359  Positive charged surface: 395.163  Negative charged surface: 125.196  Volume: 251.375
  Hydrophobic surface: 413.901  Hydrophilic surface: 106.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.