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PUBCHEM-ZINC03870662

 MMsINC code: MMs03079773
Type: Ionized
Formula: C18H31O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCCCC#C
InChI:   InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.02191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.444 g/mol  logS: -7.22718  SlogP: 4.22101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114694  Sterimol/B1: 2.37006  Sterimol/B2: 2.3798  Sterimol/B3: 2.55322
  Sterimol/B4: 3.63294  Sterimol/L: 26.4295 
 
 Surface and Volume Properties
  Accessible surface: 669.21  Positive charged surface: 473.702  Negative charged surface: 195.508  Volume: 325.75
  Hydrophobic surface: 555.919  Hydrophilic surface: 113.291
 
 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:


MMs03079772
PUBCHEM-ZINC03870662