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ASINEX-ZINC04866980

 MMsINC code: MMs00390171
Type: Neutral
Formula: C12H22O3
SMILES:   O1C(=O)C(CC1(C(O)C)C)CCC(C)C
InChI:   InChI=1/C12H22O3/c1-8(2)5-6-10-7-12(4,9(3)13)15-11(10)14/h8-10,13H,5-7H2,1-4H3/t9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=44.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.94577  SlogP: 2.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905257  Sterimol/B1: 2.18513  Sterimol/B2: 3.3779  Sterimol/B3: 3.52838
  Sterimol/B4: 5.56698  Sterimol/L: 13.8462 
 
 Surface and Volume Properties
  Accessible surface: 447.542  Positive charged surface: 307.047  Negative charged surface: 140.496  Volume: 226.25
  Hydrophobic surface: 284.957  Hydrophilic surface: 162.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.