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PUBCHEM-ZINC05479657

 MMsINC code: MMs03281176
Type: Neutral
Formula: C12H10O4
SMILES:   O=C/1c2c(CC\C\1=C(\O)/C(O)=O)cccc2
InChI:   InChI=1/C12H10O4/c13-10-8-4-2-1-3-7(8)5-6-9(10)11(14)12(15)16/h1-4,14H,5-6H2,(H,15,16)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.25436  SlogP: 1.71217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549466  Sterimol/B1: 2.37602  Sterimol/B2: 3.57216  Sterimol/B3: 3.88318
  Sterimol/B4: 4.49287  Sterimol/L: 12.4076 
 
 Surface and Volume Properties
  Accessible surface: 401.849  Positive charged surface: 238.171  Negative charged surface: 163.679  Volume: 195.125
  Hydrophobic surface: 252.166  Hydrophilic surface: 149.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03281177
PUBCHEM-ZINC05479657