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PUBCHEM-ZINC05514029

 MMsINC code: MMs03293750
Type: Ionized
Formula: C12H19O4-
SMILES:   O(C(=O)C1CCCCC1C(=O)[O-])CCCC
InChI:   InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)/p-1/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.80537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.28 g/mol  logS: -2.39498  SlogP: 0.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729729  Sterimol/B1: 3.1614  Sterimol/B2: 3.58625  Sterimol/B3: 3.79275
  Sterimol/B4: 4.898  Sterimol/L: 14.4503 
 
 Surface and Volume Properties
  Accessible surface: 462.867  Positive charged surface: 330.369  Negative charged surface: 132.498  Volume: 227
  Hydrophobic surface: 343.177  Hydrophilic surface: 119.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03293749
PUBCHEM-ZINC05514029