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SIAL-ZINC02557005

 MMsINC code: MMs03914500
Type: Neutral
Formula: C15H26O6
SMILES:   O(C(=O)CC(CC(CC(C)(C)C)=C)C(O)=O)CC(O)CO
InChI:   InChI=1/C15H26O6/c1-10(7-15(2,3)4)5-11(14(19)20)6-13(18)21-9-12(17)8-16/h11-12,16-17H,1,5-9H2,2-4H3,(H,19,20)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=83.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.367 g/mol  logS: -2.6242  SlogP: 1.3562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501001  Sterimol/B1: 2.34269  Sterimol/B2: 2.35856  Sterimol/B3: 4.39551
  Sterimol/B4: 6.50754  Sterimol/L: 17.9666 
 
 Surface and Volume Properties
  Accessible surface: 572.26  Positive charged surface: 410.478  Negative charged surface: 161.782  Volume: 297.5
  Hydrophobic surface: 313.366  Hydrophilic surface: 258.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03914501
SIAL-ZINC02557005