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PUBCHEM-ZINC01531122

 MMsINC code: MMs02813429
Type: Ionized
Formula: C14H11O4-
SMILES:   o1c(ccc1\C=C\C(=O)[O-])C(=O)C#C\C=C/CC
InChI:   InChI=1/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/p-1/b4-3-,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.238 g/mol  logS: -5.22694  SlogP: 1.19501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173697  Sterimol/B1: 2.40473  Sterimol/B2: 3.6037  Sterimol/B3: 5.41811
  Sterimol/B4: 5.73567  Sterimol/L: 15.4036 
 
 Surface and Volume Properties
  Accessible surface: 504.844  Positive charged surface: 244.262  Negative charged surface: 260.582  Volume: 236.875
  Hydrophobic surface: 310.691  Hydrophilic surface: 194.153
 
 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:


MMs02813426
PUBCHEM-ZINC01531122