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PUBCHEM-ZINC06483298

 MMsINC code: MMs03759671
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9683 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: 0.0566371  Sterimol/B1: 2.33187  Sterimol/B2: 3.07827  Sterimol/B3: 3.45085
  Sterimol/B4: 8.88744  Sterimol/L: 15.7941 
 
 Surface and Volume Properties
  Accessible surface: 523.374  Positive charged surface: 336.907  Negative charged surface: 186.467  Volume: 259
  Hydrophobic surface: 332.757  Hydrophilic surface: 190.617
 
 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:


MMs03759670
PUBCHEM-ZINC06483298