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SIAL-ZINC04557062

 MMsINC code: MMs03922904
Type: Ionized
Formula: C19H37O2-
SMILES:   O=C([O-])CCCCCCCCCCCCCCCC(C)C
InChI:   InChI=1/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.503 g/mol  logS: -8.29948  SlogP: 5.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115062  Sterimol/B1: 2.34844  Sterimol/B2: 2.65237  Sterimol/B3: 3.30969
  Sterimol/B4: 4.43387  Sterimol/L: 26.759 
 
 Surface and Volume Properties
  Accessible surface: 705.101  Positive charged surface: 556.344  Negative charged surface: 148.757  Volume: 354.25
  Hydrophobic surface: 571.079  Hydrophilic surface: 134.022
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03922903
SIAL-ZINC04557062