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MAYBRIDGE-ZINC04336621

 MMsINC code: MMs02168778
Type: Ionized
Formula: C15H27O2-
SMILES:   O=C([O-])CCC1CCCCCCCCCCC1
InChI:   InChI=1/C15H28O2/c16-15(17)13-12-14-10-8-6-4-2-1-3-5-7-9-11-14/h14H,1-13H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.379 g/mol  logS: -6.13656  SlogP: 3.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966671  Sterimol/B1: 2.41888  Sterimol/B2: 3.5977  Sterimol/B3: 4.9394
  Sterimol/B4: 5.37185  Sterimol/L: 14.0629 
 
 Surface and Volume Properties
  Accessible surface: 478.292  Positive charged surface: 352.889  Negative charged surface: 125.403  Volume: 271.125
  Hydrophobic surface: 381.907  Hydrophilic surface: 96.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02168777
MAYBRIDGE-ZINC04336621