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SIAL-ZINC02575042

 MMsINC code: MMs03914624
Type: Ionized
Formula: C14H27O2-
SMILES:   O=C([O-])CCCCCCCCCCC(C)C
InChI:   InChI=1/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.51843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.368 g/mol  logS: -5.72338  SlogP: 3.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216135  Sterimol/B1: 2.25083  Sterimol/B2: 2.55779  Sterimol/B3: 3.36753
  Sterimol/B4: 4.61082  Sterimol/L: 20.4239 
 
 Surface and Volume Properties
  Accessible surface: 554.658  Positive charged surface: 415.141  Negative charged surface: 139.517  Volume: 267.75
  Hydrophobic surface: 420.052  Hydrophilic surface: 134.606
 
 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:


MMs03914623
SIAL-ZINC02575042