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CHEMBRIDGE-ZINC04946889

 MMsINC code: MMs00812127
Type: Neutral
Formula: C18H12O4
SMILES:   Oc1ccc(cc1)\C=C\C(=O)C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C18H12O4/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22/h1-10,16,19H/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.29 g/mol  logS: -4.14314  SlogP: 2.6699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441812  Sterimol/B1: 2.81984  Sterimol/B2: 3.46204  Sterimol/B3: 3.82098
  Sterimol/B4: 4.10426  Sterimol/L: 17.6171 
 
 Surface and Volume Properties
  Accessible surface: 533.024  Positive charged surface: 260.725  Negative charged surface: 272.299  Volume: 270.125
  Hydrophobic surface: 372.836  Hydrophilic surface: 160.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00812128
CHEMBRIDGE-ZINC04946889