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CHEMBLOCK-ZINC00092503

 MMsINC code: MMs00496504
Type: Neutral
Formula: C12H23NO3
SMILES:   O1NC(CC1(O)C1(O)CCCCC1)C(C)C
InChI:   InChI=1/C12H23NO3/c1-9(2)10-8-12(15,16-13-10)11(14)6-4-3-5-7-11/h9-10,13-15H,3-8H2,1-2H3/t10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.63385  SlogP: 1.3197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119177  Sterimol/B1: 2.9183  Sterimol/B2: 3.29207  Sterimol/B3: 3.76393
  Sterimol/B4: 4.05563  Sterimol/L: 13.783 
 
 Surface and Volume Properties
  Accessible surface: 434.4  Positive charged surface: 320.716  Negative charged surface: 113.684  Volume: 233.375
  Hydrophobic surface: 327.765  Hydrophilic surface: 106.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.