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NCID-ZINC01721220

 MMsINC code: MMs02346072
Type: Neutral
Formula: C11H18O6
SMILES:   O1CCOC1(CCCC(O)=O)CCCC(O)=O
InChI:   InChI=1/C11H18O6/c12-9(13)3-1-5-11(16-7-8-17-11)6-2-4-10(14)15/h1-8H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=18.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.259 g/mol  logS: -0.64322  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802639  Sterimol/B1: 2.39227  Sterimol/B2: 2.66552  Sterimol/B3: 4.33768
  Sterimol/B4: 7.03115  Sterimol/L: 14.779 
 
 Surface and Volume Properties
  Accessible surface: 475.478  Positive charged surface: 345.268  Negative charged surface: 130.21  Volume: 228.25
  Hydrophobic surface: 262.634  Hydrophilic surface: 212.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02346073
NCID-ZINC01721220