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NCID-ZINC01670913

 MMsINC code: MMs02306925
Type: Ionized
Formula: C12H21O4-
SMILES:   O(C(=O)CCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C12H22O4/c1-16-12(15)10-8-6-4-2-3-5-7-9-11(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)=3.46139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.296 g/mol  logS: -2.99848  SlogP: 1.4202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186492  Sterimol/B1: 2.38331  Sterimol/B2: 2.38844  Sterimol/B3: 2.76746
  Sterimol/B4: 3.36291  Sterimol/L: 20.1399 
 
 Surface and Volume Properties
  Accessible surface: 529.161  Positive charged surface: 392.449  Negative charged surface: 136.712  Volume: 239
  Hydrophobic surface: 384.308  Hydrophilic surface: 144.853
 
 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:


MMs02306924
NCID-ZINC01670913