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PUBCHEM-ZINC06201192

 MMsINC code: MMs03608692
Type: Neutral
Formula: C13H22O5
SMILES:   O1C(=CC(CC1OCCCCO)C(C)C)C(O)=O
InChI:   InChI=1/C13H22O5/c1-9(2)10-7-11(13(15)16)18-12(8-10)17-6-4-3-5-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.314 g/mol  logS: -2.18117  SlogP: 1.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125852  Sterimol/B1: 2.16065  Sterimol/B2: 3.91625  Sterimol/B3: 4.00463
  Sterimol/B4: 8.43284  Sterimol/L: 15.0441 
 
 Surface and Volume Properties
  Accessible surface: 516.549  Positive charged surface: 382.286  Negative charged surface: 134.262  Volume: 255.875
  Hydrophobic surface: 308.82  Hydrophilic surface: 207.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03608693
PUBCHEM-ZINC06201192