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ALFAAESAR-ZINC05178634

 MMsINC code: MMs00025242
Type: Ionized
Formula: C20H36O4-2
SMILES:   O=C([O-])CCCCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.504 g/mol  logS: -7.48358  SlogP: 3.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865527  Sterimol/B1: 2.37237  Sterimol/B2: 2.37576  Sterimol/B3: 2.94917
  Sterimol/B4: 3.82775  Sterimol/L: 29.7927 
 
 Surface and Volume Properties
  Accessible surface: 753.594  Positive charged surface: 553.574  Negative charged surface: 200.02  Volume: 378.375
  Hydrophobic surface: 560.506  Hydrophilic surface: 193.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00025241
ALFAAESAR-ZINC05178634