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KEYORGANICS-ZINC00168914

 MMsINC code: MMs02093082
Type: Neutral
Formula: C11H21NO3
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CO
InChI:   InChI=1/C11H21NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=63.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -1.26718  SlogP: 1.7683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130813  Sterimol/B1: 2.52526  Sterimol/B2: 4.04108  Sterimol/B3: 4.50658
  Sterimol/B4: 5.25523  Sterimol/L: 12.0294 
 
 Surface and Volume Properties
  Accessible surface: 437.966  Positive charged surface: 348.932  Negative charged surface: 89.0333  Volume: 221.125
  Hydrophobic surface: 342.477  Hydrophilic surface: 95.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.