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PUBCHEM-ZINC05413308

 MMsINC code: MMs03261240
Type: Ionized
Formula: C12H16O4-2
SMILES:   O=C([O-])/C(=C/C(=O)[O-])/CCC1CCCCC1
InChI:   InChI=1/C12H18O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,14)(H,15,16)/p-2/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -4.13039  SlogP: -0.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100911  Sterimol/B1: 3.38181  Sterimol/B2: 3.77464  Sterimol/B3: 3.9039
  Sterimol/B4: 3.94011  Sterimol/L: 14.1214 
 
 Surface and Volume Properties
  Accessible surface: 444.478  Positive charged surface: 260.354  Negative charged surface: 184.124  Volume: 219.125
  Hydrophobic surface: 267.666  Hydrophilic surface: 176.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03261239
PUBCHEM-ZINC05413308