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SIAL-ZINC03137039

 MMsINC code: MMs03915435
Type: Neutral
Formula: C11H22O4
SMILES:   OC(CCCCCCCCC(O)=O)CO
InChI:   InChI=1/C11H22O4/c12-9-10(13)7-5-3-1-2-4-6-8-11(14)15/h10,12-13H,1-9H2,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=13.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.293 g/mol  logS: -1.72941  SlogP: 1.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271413  Sterimol/B1: 2.50685  Sterimol/B2: 2.72792  Sterimol/B3: 3.19958
  Sterimol/B4: 3.70477  Sterimol/L: 19.0499 
 
 Surface and Volume Properties
  Accessible surface: 496.184  Positive charged surface: 379.931  Negative charged surface: 116.253  Volume: 227.25
  Hydrophobic surface: 303.665  Hydrophilic surface: 192.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03915436
SIAL-ZINC03137039