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PUBCHEM-ZINC05715590

 MMsINC code: MMs03356752
Type: Ionized
Formula: C18H35O3-
SMILES:   OC(CCCCCCCCCCCCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C18H36O3/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.03655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.475 g/mol  logS: -6.75305  SlogP: 3.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142784  Sterimol/B1: 2.25598  Sterimol/B2: 2.4785  Sterimol/B3: 3.53793
  Sterimol/B4: 4.35151  Sterimol/L: 25.3577 
 
 Surface and Volume Properties
  Accessible surface: 678.107  Positive charged surface: 516.421  Negative charged surface: 161.686  Volume: 342
  Hydrophobic surface: 523.76  Hydrophilic surface: 154.347
 
 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:


MMs03356751
PUBCHEM-ZINC05715590