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PUBCHEM-ZINC05158201

 MMsINC code: MMs03214503
Type: Neutral
Formula: C14H14O6
SMILES:   O(C(=O)c1ccc(cc1)C(O)=O)CCOC(=O)C(C)=C
InChI:   InChI=1/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-5-3-10(4-6-11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.26 g/mol  logS: -2.65736  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550128  Sterimol/B1: 2.1441  Sterimol/B2: 2.79415  Sterimol/B3: 4.64398
  Sterimol/B4: 6.64066  Sterimol/L: 16.0332 
 
 Surface and Volume Properties
  Accessible surface: 536.535  Positive charged surface: 315.097  Negative charged surface: 221.438  Volume: 257.625
  Hydrophobic surface: 327.355  Hydrophilic surface: 209.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03214504
PUBCHEM-ZINC05158201