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PUBCHEM-ZINC00226628

 MMsINC code: MMs02642435
Type: Tautomer
Formula: C14H19ClO5
SMILES:   ClC1(C(OC)=O)C(O)=C(C(=O)CCC)C(=O)CC1(C)C
InChI:   InChI=1/C14H19ClO5/c1-5-6-8(16)10-9(17)7-13(2,3)14(15,11(10)18)12(19)20-4/h18H,5-7H2,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.754 g/mol  logS: -2.9766  SlogP: 2.7372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820051  Sterimol/B1: 3.93051  Sterimol/B2: 3.9894  Sterimol/B3: 4.28526
  Sterimol/B4: 4.96603  Sterimol/L: 15.3747 
 
 Surface and Volume Properties
  Accessible surface: 500.838  Positive charged surface: 302.443  Negative charged surface: 198.395  Volume: 272.75
  Hydrophobic surface: 297.876  Hydrophilic surface: 202.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02642433
PUBCHEM-ZINC00226628