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PUBCHEM-ZINC01841307

 MMsINC code: MMs02821697
Type: Ionized
Formula: C13H23O3-
SMILES:   O=C(CCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.50201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.324 g/mol  logS: -3.44424  SlogP: 2.2263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185991  Sterimol/B1: 2.38069  Sterimol/B2: 2.3817  Sterimol/B3: 3.16947
  Sterimol/B4: 3.73644  Sterimol/L: 20.4225 
 
 Surface and Volume Properties
  Accessible surface: 537.961  Positive charged surface: 375.346  Negative charged surface: 162.615  Volume: 251.375
  Hydrophobic surface: 401.649  Hydrophilic surface: 136.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02821696
PUBCHEM-ZINC01841307