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OAKWOOD-ZINC02560245

 MMsINC code: MMs02546219
Type: Ionized
Formula: C12H12O4-2
SMILES:   O=C([O-])CCCC#CC#CCCCC(=O)[O-]
InChI:   InChI=1/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5-10H2,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.36674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.51772  SlogP: -1.16638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141149  Sterimol/B1: 2.36681  Sterimol/B2: 2.37089  Sterimol/B3: 3.67471
  Sterimol/B4: 3.9712  Sterimol/L: 19.3366 
 
 Surface and Volume Properties
  Accessible surface: 495.435  Positive charged surface: 255.671  Negative charged surface: 184.675  Volume: 218
  Hydrophobic surface: 268.555  Hydrophilic surface: 226.88
 
 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:


MMs02546218
OAKWOOD-ZINC02560245