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CHEMBRIDGE-ZINC03997397

 MMsINC code: MMs00758167
Type: Neutral
Formula: C13H26O3
SMILES:   O1C(COC1CC(CCCC(O)(C)C)C)C
InChI:   InChI=1/C13H26O3/c1-10(6-5-7-13(3,4)14)8-12-15-9-11(2)16-12/h10-12,14H,5-9H2,1-4H3/t10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=52.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.522  SlogP: 2.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557345  Sterimol/B1: 2.71569  Sterimol/B2: 3.24153  Sterimol/B3: 3.29335
  Sterimol/B4: 4.10888  Sterimol/L: 16.8191 
 
 Surface and Volume Properties
  Accessible surface: 508.925  Positive charged surface: 391.477  Negative charged surface: 117.449  Volume: 253.5
  Hydrophobic surface: 379.153  Hydrophilic surface: 129.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.