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PUBCHEM-ZINC05758102

 MMsINC code: MMs03372857
Type: Ionized
Formula: C17H33O3-
SMILES:   OC(CCCCCCCCCCCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C17H34O3/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(18)14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.84952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.448 g/mol  logS: -6.23783  SlogP: 3.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016068  Sterimol/B1: 2.25814  Sterimol/B2: 2.50937  Sterimol/B3: 3.74329
  Sterimol/B4: 4.35491  Sterimol/L: 24.0708 
 
 Surface and Volume Properties
  Accessible surface: 655.306  Positive charged surface: 497.233  Negative charged surface: 158.074  Volume: 324
  Hydrophobic surface: 499.757  Hydrophilic surface: 155.549
 
 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:


MMs03372856
PUBCHEM-ZINC05758102