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PUBCHEM-ZINC05664922

 MMsINC code: MMs03339809
Type: Ionized
Formula: C14H15O4-
SMILES:   O(C)c1cc(OC)ccc1\C=C/C(=C\C(=O)[O-])/C
InChI:   InChI=1/C14H16O4/c1-10(8-14(15)16)4-5-11-6-7-12(17-2)9-13(11)18-3/h4-9H,1-3H3,(H,15,16)/p-1/b5-4-,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.27 g/mol  logS: -3.37098  SlogP: 1.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16364  Sterimol/B1: 2.42042  Sterimol/B2: 4.26563  Sterimol/B3: 5.86529
  Sterimol/B4: 6.4453  Sterimol/L: 12.209 
 
 Surface and Volume Properties
  Accessible surface: 487.165  Positive charged surface: 327.09  Negative charged surface: 160.075  Volume: 247.125
  Hydrophobic surface: 382.131  Hydrophilic surface: 105.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03339808
PUBCHEM-ZINC05664922