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PUBCHEM-ZINC02013445

 MMsINC code: MMs02850567
Type: Ionized
Formula: C13H25O2-
SMILES:   O=C([O-])CCCCCCCCCC(C)C
InChI:   InChI=1/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.70455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.341 g/mol  logS: -5.20816  SlogP: 2.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252113  Sterimol/B1: 2.24561  Sterimol/B2: 2.56137  Sterimol/B3: 3.35213
  Sterimol/B4: 4.62665  Sterimol/L: 19.1726 
 
 Surface and Volume Properties
  Accessible surface: 528.13  Positive charged surface: 387.666  Negative charged surface: 140.465  Volume: 251.125
  Hydrophobic surface: 393.184  Hydrophilic surface: 134.946
 
 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:


MMs02850566
PUBCHEM-ZINC02013445