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PUBCHEM-ZINC00226628

 MMsINC code: MMs02642436
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/h16H,5-7H2,1-4H3/b10-8-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2657 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: 0.0914737  Sterimol/B1: 3.07325  Sterimol/B2: 4.74949  Sterimol/B3: 4.77311
  Sterimol/B4: 4.81573  Sterimol/L: 14.4068 
 
 Surface and Volume Properties
  Accessible surface: 500.557  Positive charged surface: 308.561  Negative charged surface: 191.997  Volume: 273
  Hydrophobic surface: 314.064  Hydrophilic surface: 186.493
 
 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