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ALFAAESAR-ZINC01684884

 MMsINC code: MMs00021831
Type: Ionized
Formula: C12H21O4-
SMILES:   O(C(=O)CCCCCCCCC(=O)[O-])CC
InChI:   InChI=1/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.36413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.296 g/mol  logS: -2.81047  SlogP: 1.4202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180824  Sterimol/B1: 2.37952  Sterimol/B2: 2.39685  Sterimol/B3: 2.85273
  Sterimol/B4: 4.10516  Sterimol/L: 20.1856 
 
 Surface and Volume Properties
  Accessible surface: 527.607  Positive charged surface: 377.474  Negative charged surface: 150.133  Volume: 242.375
  Hydrophobic surface: 366.409  Hydrophilic surface: 161.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00021830
ALFAAESAR-ZINC01684884