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MDPI-ZINC03846803

 MMsINC code: MMs02180280
Type: Ionized
Formula: C18H12O3
SMILES:   [o+]1c(cc(cc1-c1ccccc1)C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C18H12O3/c19-18(20)15-11-16(13-7-3-1-4-8-13)21-17(12-15)14-9-5-2-6-10-14/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.291 g/mol  logS: -6.27799  SlogP: 3.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430167  Sterimol/B1: 2.72741  Sterimol/B2: 2.83131  Sterimol/B3: 3.0815
  Sterimol/B4: 8.52481  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 510.948  Positive charged surface: 242.465  Negative charged surface: 259.793  Volume: 266
  Hydrophobic surface: 409.582  Hydrophilic surface: 101.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs02180279
MDPI-ZINC03846803