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ALFAAESAR-ZINC00133169

 MMsINC code: MMs00019769
Type: Ionized
Formula: C12H13O4-
SMILES:   O(CC)c1ccc(cc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.232 g/mol  logS: -2.08751  SlogP: 0.7981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151883  Sterimol/B1: 2.38287  Sterimol/B2: 2.38504  Sterimol/B3: 3.64472
  Sterimol/B4: 4.88128  Sterimol/L: 16.138 
 
 Surface and Volume Properties
  Accessible surface: 454.779  Positive charged surface: 268.314  Negative charged surface: 186.465  Volume: 214.875
  Hydrophobic surface: 295.754  Hydrophilic surface: 159.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00019768
ALFAAESAR-ZINC00133169