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PUBCHEM-ZINC06483211

 MMsINC code: MMs03759584
Type: Ionized
Formula: C13H20ClO4-
SMILES:   ClC1CC(C(=O)CCCCC(=O)[O-])C(OC)CC1
InChI:   InChI=1/C13H21ClO4/c1-18-12-7-6-9(14)8-10(12)11(15)4-2-3-5-13(16)17/h9-10,12H,2-8H2,1H3,(H,16,17)/p-1/t9-,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=24.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.752 g/mol  logS: -1.76411  SlogP: 1.7082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608823  Sterimol/B1: 2.1672  Sterimol/B2: 2.67277  Sterimol/B3: 4.07118
  Sterimol/B4: 8.02473  Sterimol/L: 15.6048 
 
 Surface and Volume Properties
  Accessible surface: 511.908  Positive charged surface: 333.819  Negative charged surface: 178.089  Volume: 259.25
  Hydrophobic surface: 324.037  Hydrophilic surface: 187.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03759583
PUBCHEM-ZINC06483211