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NCID-ZINC01531061

 MMsINC code: MMs02218829
Type: Ionized
Formula: C12H23O3-
SMILES:   OCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.45731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.313 g/mol  logS: -3.22284  SlogP: 1.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213211  Sterimol/B1: 2.43423  Sterimol/B2: 2.49165  Sterimol/B3: 2.98115
  Sterimol/B4: 3.0458  Sterimol/L: 19.7153 
 
 Surface and Volume Properties
  Accessible surface: 509.872  Positive charged surface: 381.569  Negative charged surface: 128.303  Volume: 233.125
  Hydrophobic surface: 363.554  Hydrophilic surface: 146.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02218828
NCID-ZINC01531061