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NCID-ZINC05341501

 MMsINC code: MMs02453796
Type: Neutral
Formula: C18H32O4
SMILES:   O1C2(CCCCCCC(O)=O)C1(CCC2O)CCCCCC
InChI:   InChI=1/C18H32O4/c1-2-3-4-8-12-17-14-11-15(19)18(17,22-17)13-9-6-5-7-10-16(20)21/h15,19H,2-14H2,1H3,(H,20,21)/t15-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=27.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -4.33523  SlogP: 4.0445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261332  Sterimol/B1: 2.85825  Sterimol/B2: 3.06336  Sterimol/B3: 3.83068
  Sterimol/B4: 7.86511  Sterimol/L: 21.3314 
 
 Surface and Volume Properties
  Accessible surface: 651.515  Positive charged surface: 499.379  Negative charged surface: 152.135  Volume: 335.375
  Hydrophobic surface: 472.453  Hydrophilic surface: 179.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02453797
NCID-ZINC05341501