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PUBCHEM-ZINC05973014

 MMsINC code: MMs03468514
Type: Ionized
Formula: C14H23O4-
SMILES:   OC1CCC(CC1C(=O)[O-])C(=O)CCCCCC
InChI:   InChI=1/C14H24O4/c1-2-3-4-5-6-12(15)10-7-8-13(16)11(9-10)14(17)18/h10-11,13,16H,2-9H2,1H3,(H,17,18)/p-1/t10-,11+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.75244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.334 g/mol  logS: -2.51276  SlogP: 1.053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667609  Sterimol/B1: 3.16627  Sterimol/B2: 3.93377  Sterimol/B3: 4.54361
  Sterimol/B4: 4.74009  Sterimol/L: 15.5797 
 
 Surface and Volume Properties
  Accessible surface: 505.605  Positive charged surface: 356.778  Negative charged surface: 148.828  Volume: 259
  Hydrophobic surface: 352.079  Hydrophilic surface: 153.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03468513
PUBCHEM-ZINC05973014