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PUBCHEM-ZINC02008598

 MMsINC code: MMs02847798
Type: Ionized
Formula: C12H23O3-
SMILES:   OC(CCCCCC)CCCCC(=O)[O-]
InChI:   InChI=1/C12H24O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.313 g/mol  logS: -2.72138  SlogP: 1.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256181  Sterimol/B1: 2.4977  Sterimol/B2: 3.04888  Sterimol/B3: 3.26373
  Sterimol/B4: 3.71321  Sterimol/L: 19.1518 
 
 Surface and Volume Properties
  Accessible surface: 511.755  Positive charged surface: 371.733  Negative charged surface: 140.022  Volume: 238
  Hydrophobic surface: 353.954  Hydrophilic surface: 157.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02847797
PUBCHEM-ZINC02008598