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NCID-ZINC05542814

 MMsINC code: MMs02472787
Type: Ionized
Formula: C14H15O4-
SMILES:   O(C)c1cc(ccc1OC)\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)13(9-11)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)=57.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.27 g/mol  logS: -3.68443  SlogP: 1.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348295  Sterimol/B1: 2.55877  Sterimol/B2: 4.067  Sterimol/B3: 4.13415
  Sterimol/B4: 5.28235  Sterimol/L: 15.8062 
 
 Surface and Volume Properties
  Accessible surface: 501.662  Positive charged surface: 327.225  Negative charged surface: 174.437  Volume: 245.375
  Hydrophobic surface: 385.323  Hydrophilic surface: 116.339
 
 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:


MMs02472786
NCID-ZINC05542814