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AURORAFEINCHEMIE-ZINC00136601

 MMsINC code: MMs00445979
Type: Neutral
Formula: C18H14O4
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(O)=O)cccc3
InChI:   InChI=1/C18H14O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.306 g/mol  logS: -2.74784  SlogP: 2.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40932  Sterimol/B1: 3.27075  Sterimol/B2: 4.52336  Sterimol/B3: 4.66256
  Sterimol/B4: 5.23741  Sterimol/L: 11.0303 
 
 Surface and Volume Properties
  Accessible surface: 469.781  Positive charged surface: 285.905  Negative charged surface: 183.875  Volume: 263.25
  Hydrophobic surface: 336.353  Hydrophilic surface: 133.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00445980
AURORAFEINCHEMIE-ZINC00136601