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SIAL-ZINC04974022

 MMsINC code: MMs03926587
Type: Ionized
Formula: C15H25O6-
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)/p-1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.359 g/mol  logS: -2.88465  SlogP: 0.0215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818599  Sterimol/B1: 2.76865  Sterimol/B2: 3.98231  Sterimol/B3: 4.06594
  Sterimol/B4: 5.69543  Sterimol/L: 16.5906 
 
 Surface and Volume Properties
  Accessible surface: 543.795  Positive charged surface: 360.155  Negative charged surface: 183.64  Volume: 297.375
  Hydrophobic surface: 321.99  Hydrophilic surface: 221.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03926586
SIAL-ZINC04974022