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PUBCHEM-ZINC06495379

 MMsINC code: MMs03768027
Type: Ionized
Formula: C13H22ClO3-
SMILES:   ClC1CCC(O)C(CCCCCC(=O)[O-])C1C
InChI:   InChI=1/C13H23ClO3/c1-9-10(12(15)8-7-11(9)14)5-3-2-4-6-13(16)17/h9-12,15H,2-8H2,1H3,(H,16,17)/p-1/t9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=27.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.769 g/mol  logS: -2.75772  SlogP: 2.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059088  Sterimol/B1: 2.1208  Sterimol/B2: 2.73369  Sterimol/B3: 3.59707
  Sterimol/B4: 6.8648  Sterimol/L: 16.5251 
 
 Surface and Volume Properties
  Accessible surface: 499.518  Positive charged surface: 311.536  Negative charged surface: 187.982  Volume: 257.875
  Hydrophobic surface: 294.424  Hydrophilic surface: 205.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03768026
PUBCHEM-ZINC06495379